REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qqu_1_A DATA FIRST_RESID 5 DATA SEQUENCE NQPYRTGFHF QPPKNWMNDP NGPMIYKGIY HLFYQWNPKG AVWGNIVWAH DATA SEQUENCE STSTDLINWD PHPPAIFPSA PFDINGCWSG SATILPNGKP VILYTGIDPK DATA SEQUENCE NQQVQNIAEP KNLSDPYLRE WKKSPLNPLM APDAVNGINA SSFRDPTTAW DATA SEQUENCE LGQDKKWRVI IGSKIHRRGL AITYTSKDFL KWEKSPEPLH YDDGSGMWEC DATA SEQUENCE PDFFPVTRFG SNGVETSSFG EPNEILKHVL KISLADTKHD YYTIGTYDRV DATA SEQUENCE KDKFVPDNGF KMDGTAPRYD YGKYYASKTF FDSAKNRRIL WGWTNESSSV DATA SEQUENCE EDDVEKGWSG IQTIPRKIWL DRSGKQLIQW PVREVERLRT KQVKNLRNKV DATA SEQUENCE LKSGSRLEVY GVTAAQADVE VLFKVRDLEK ADVIEPSWTD PQLIcSKMNV DATA SEQUENCE SVKSGLGPFG LMVLASKNLE EYTSVYFRIF KARQNSNKYV VLMcSDQSRS DATA SEQUENCE SLKEDNDKTT YGAFVDINPH QPLSLRALID HSVVESFGGK GRACITSRVY DATA SEQUENCE PKLAIGKSSH LFAFNYGYQS VDVLNLNAWS MNSAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.500 175.510 -0.016 0.000 1.280 5 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 5 N CB 0.000 38.469 38.487 -0.029 0.000 1.341 6 Q N 3.408 123.186 119.800 -0.038 0.000 2.798 6 Q HA 0.329 4.660 4.340 -0.015 0.000 0.250 6 Q C -1.861 174.066 176.000 -0.122 0.000 1.006 6 Q CA -1.300 54.498 55.803 -0.009 0.000 0.759 6 Q CB 1.780 30.545 28.738 0.046 0.000 1.201 6 Q HN 0.590 nan 8.270 nan 0.000 0.486 7 P HA -0.064 nan 4.420 nan 0.000 0.229 7 P C 0.299 177.408 177.300 -0.319 0.000 1.160 7 P CA 0.978 63.837 63.100 -0.402 0.000 0.777 7 P CB 0.297 31.627 31.700 -0.616 0.000 0.814 8 Y N -0.601 119.804 120.300 0.174 0.000 2.442 8 Y HA 0.279 4.818 4.550 -0.018 0.000 0.250 8 Y C 1.393 177.451 175.900 0.264 0.000 1.113 8 Y CA -0.899 57.368 58.100 0.279 0.000 1.273 8 Y CB -0.415 38.323 38.460 0.463 0.000 1.138 8 Y HN -0.229 nan 8.280 nan 0.000 0.522 9 R N 1.614 122.231 120.500 0.194 0.000 2.570 9 R HA 0.109 4.440 4.340 -0.015 0.000 0.277 9 R C 0.524 176.740 176.300 -0.139 0.000 1.039 9 R CA 0.344 56.330 56.100 -0.189 0.000 1.065 9 R CB 0.281 30.374 30.300 -0.346 0.000 0.964 9 R HN 0.192 nan 8.270 nan 0.000 0.428 10 T N -0.500 113.963 114.554 -0.151 0.000 2.907 10 T HA 0.139 4.480 4.350 -0.015 0.000 0.298 10 T C 1.430 176.149 174.700 0.031 0.000 1.017 10 T CA -0.489 61.599 62.100 -0.019 0.000 1.118 10 T CB 1.692 70.487 68.868 -0.121 0.000 0.948 10 T HN 0.651 nan 8.240 nan 0.000 0.531 11 G N 1.045 109.980 108.800 0.225 0.000 2.448 11 G HA2 0.091 4.042 3.960 -0.015 0.000 0.218 11 G HA3 0.091 4.042 3.960 -0.015 0.000 0.218 11 G C 0.593 175.670 174.900 0.294 0.000 1.135 11 G CA 0.462 45.723 45.100 0.268 0.000 0.784 11 G HN 0.976 nan 8.290 nan 0.000 0.543 12 F N -1.984 118.059 119.950 0.155 0.000 2.993 12 F HA 0.515 5.034 4.527 -0.013 0.000 0.338 12 F C -0.113 175.737 175.800 0.083 0.000 1.199 12 F CA -1.355 56.704 58.000 0.099 0.000 1.069 12 F CB -0.223 38.803 39.000 0.043 0.000 1.294 12 F HN -0.112 nan 8.300 nan 0.000 0.513 13 H N 1.031 119.981 119.070 -0.200 0.000 2.488 13 H HA 0.376 4.924 4.556 -0.014 0.000 0.347 13 H C -0.928 174.408 175.328 0.014 0.000 1.174 13 H CA -0.796 55.212 56.048 -0.066 0.000 1.307 13 H CB 1.018 30.689 29.762 -0.152 0.000 1.517 13 H HN 0.212 nan 8.280 nan 0.000 0.554 14 F N 3.025 123.012 119.950 0.061 0.000 2.467 14 F HA 0.198 4.718 4.527 -0.013 0.000 0.362 14 F C -0.207 175.473 175.800 -0.200 0.000 1.090 14 F CA -0.013 57.916 58.000 -0.117 0.000 1.202 14 F CB 0.051 38.868 39.000 -0.305 0.000 1.113 14 F HN 0.522 nan 8.300 nan 0.000 0.541 15 Q N 6.825 126.012 119.800 -1.022 0.000 2.426 15 Q HA 0.499 4.831 4.340 -0.015 0.000 0.278 15 Q C -3.115 172.271 176.000 -1.023 0.000 1.007 15 Q CA -2.311 52.988 55.803 -0.840 0.000 0.850 15 Q CB 1.912 30.368 28.738 -0.470 0.000 1.427 15 Q HN 0.291 nan 8.270 nan 0.000 0.391 16 P HA 0.131 nan 4.420 nan 0.000 0.270 16 P C -2.017 175.101 177.300 -0.304 0.000 1.223 16 P CA -1.005 61.800 63.100 -0.492 0.000 0.785 16 P CB 0.135 31.701 31.700 -0.224 0.000 0.923 17 P HA -0.146 nan 4.420 nan 0.000 0.217 17 P C 0.440 177.717 177.300 -0.038 0.000 1.148 17 P CA 2.057 65.072 63.100 -0.142 0.000 0.828 17 P CB 0.082 31.731 31.700 -0.086 0.000 0.783 18 K N -3.524 116.960 120.400 0.141 0.000 2.533 18 K HA 0.341 4.653 4.320 -0.015 0.000 0.284 18 K C -0.839 176.048 176.600 0.479 0.000 1.025 18 K CA -0.800 55.652 56.287 0.275 0.000 0.900 18 K CB 1.160 33.805 32.500 0.242 0.000 1.519 18 K HN -0.268 nan 8.250 nan 0.000 0.432 19 N N -0.788 118.158 118.700 0.410 0.000 6.874 19 N HA -0.215 4.516 4.740 -0.015 0.000 0.421 19 N C -1.323 174.420 175.510 0.389 0.000 0.945 19 N CA 0.726 53.953 53.050 0.296 0.000 1.414 19 N CB -0.621 37.850 38.487 -0.027 0.000 0.811 19 N HN 0.771 nan 8.380 nan 0.000 0.316 20 W N 2.401 123.718 121.300 0.028 0.000 2.304 20 W HA 0.490 5.142 4.660 -0.014 0.000 0.313 20 W C -0.256 176.375 176.519 0.187 0.000 1.323 20 W CA -0.132 57.263 57.345 0.085 0.000 1.223 20 W CB 0.141 29.581 29.460 -0.035 0.000 1.237 20 W HN 0.554 nan 8.180 nan 0.000 0.535 21 M N 6.093 125.515 119.600 -0.298 0.000 2.664 21 M HA 0.328 4.799 4.480 -0.015 0.000 0.314 21 M C -1.000 174.753 176.300 -0.912 0.000 1.200 21 M CA -0.337 54.783 55.300 -0.299 0.000 0.916 21 M CB 2.073 34.633 32.600 -0.065 0.000 1.717 21 M HN 0.611 nan 8.290 nan 0.000 0.470 22 N N -0.104 118.091 118.700 -0.841 0.000 3.635 22 N HA 0.311 5.042 4.740 -0.015 0.000 0.347 22 N C -1.867 172.883 175.510 -1.267 0.000 1.596 22 N CA -0.412 51.746 53.050 -1.486 0.000 0.778 22 N CB 0.653 38.815 38.487 -0.542 0.000 2.436 22 N HN 0.648 nan 8.380 nan 0.000 0.569 23 D N 1.540 121.387 120.400 -0.921 0.000 2.601 23 D HA 0.072 4.703 4.640 -0.015 0.000 0.229 23 D C -2.158 173.951 176.300 -0.320 0.000 1.140 23 D CA 0.297 54.048 54.000 -0.416 0.000 0.862 23 D CB 0.122 40.780 40.800 -0.237 0.000 1.192 23 D HN 0.250 nan 8.370 nan 0.000 0.480 24 P HA 0.143 nan 4.420 nan 0.000 0.280 24 P C -0.975 176.116 177.300 -0.349 0.000 1.244 24 P CA -0.324 62.586 63.100 -0.317 0.000 0.784 24 P CB 0.731 32.277 31.700 -0.257 0.000 0.913 25 N N 0.364 118.778 118.700 -0.477 0.000 2.269 25 N HA 0.442 5.174 4.740 -0.015 0.000 0.304 25 N C 0.125 175.427 175.510 -0.346 0.000 1.072 25 N CA -0.751 51.883 53.050 -0.693 0.000 0.802 25 N CB 1.117 38.600 38.487 -1.674 0.000 1.348 25 N HN 0.544 nan 8.380 nan 0.000 0.484 26 G N 2.336 111.052 108.800 -0.140 0.000 2.359 26 G HA2 -0.199 3.752 3.960 -0.015 0.000 0.278 26 G HA3 -0.199 3.752 3.960 -0.015 0.000 0.278 26 G C -2.455 172.564 174.900 0.198 0.000 0.872 26 G CA -0.481 44.694 45.100 0.125 0.000 1.185 26 G HN 0.381 nan 8.290 nan 0.000 0.474 27 P HA 0.505 nan 4.420 nan 0.000 0.274 27 P C 0.258 177.489 177.300 -0.114 0.000 1.231 27 P CA -0.123 62.938 63.100 -0.065 0.000 0.790 27 P CB 1.191 32.856 31.700 -0.057 0.000 0.951 28 M N 0.729 120.136 119.600 -0.321 0.000 2.956 28 M HA 0.521 4.992 4.480 -0.015 0.000 0.272 28 M C -1.826 174.519 176.300 0.075 0.000 1.132 28 M CA -1.043 54.222 55.300 -0.058 0.000 0.805 28 M CB 1.711 34.431 32.600 0.200 0.000 1.639 28 M HN 0.147 nan 8.290 nan 0.000 0.520 29 I N 1.618 122.392 120.570 0.339 0.000 2.474 29 I HA 0.728 4.889 4.170 -0.015 0.000 0.294 29 I C -2.148 174.175 176.117 0.344 0.000 1.005 29 I CA -0.579 60.909 61.300 0.313 0.000 1.113 29 I CB 1.679 39.809 38.000 0.217 0.000 1.289 29 I HN 0.762 nan 8.210 nan 0.000 0.436 30 Y N 7.064 127.468 120.300 0.173 0.000 2.433 30 Y HA 0.348 4.889 4.550 -0.015 0.000 0.337 30 Y C -0.393 175.549 175.900 0.071 0.000 1.026 30 Y CA -1.288 56.876 58.100 0.108 0.000 1.037 30 Y CB 1.225 39.725 38.460 0.067 0.000 1.245 30 Y HN 0.634 nan 8.280 nan 0.000 0.443 31 K N 4.450 124.493 120.400 -0.595 0.000 3.156 31 K HA -0.224 4.087 4.320 -0.015 0.000 0.266 31 K C 0.844 177.299 176.600 -0.243 0.000 0.966 31 K CA 1.057 57.056 56.287 -0.479 0.000 0.719 31 K CB -1.780 30.363 32.500 -0.596 0.000 1.333 31 K HN 1.481 nan 8.250 nan 0.000 0.468 32 G N -0.218 108.468 108.800 -0.190 0.000 2.187 32 G HA2 -0.312 3.639 3.960 -0.015 0.000 0.261 32 G HA3 -0.312 3.639 3.960 -0.015 0.000 0.261 32 G C 0.105 174.857 174.900 -0.247 0.000 1.000 32 G CA 0.681 45.656 45.100 -0.208 0.000 0.718 32 G HN 0.398 nan 8.290 nan 0.000 0.519 33 I N 0.156 120.635 120.570 -0.153 0.000 2.378 33 I HA 0.494 4.655 4.170 -0.015 0.000 0.291 33 I C 0.030 176.148 176.117 0.001 0.000 0.992 33 I CA -1.314 59.931 61.300 -0.092 0.000 1.154 33 I CB 1.074 39.078 38.000 0.008 0.000 1.315 33 I HN 0.068 nan 8.210 nan 0.000 0.448 34 Y N 5.356 125.718 120.300 0.104 0.000 2.377 34 Y HA 0.286 4.827 4.550 -0.015 0.000 0.330 34 Y C 0.517 176.504 175.900 0.145 0.000 1.108 34 Y CA 0.145 58.348 58.100 0.172 0.000 1.308 34 Y CB 0.236 38.777 38.460 0.136 0.000 1.216 34 Y HN 0.413 nan 8.280 nan 0.000 0.518 35 H N 3.538 122.834 119.070 0.376 0.000 2.524 35 H HA 0.522 5.069 4.556 -0.015 0.000 0.353 35 H C -1.355 174.021 175.328 0.080 0.000 1.136 35 H CA -0.943 55.278 56.048 0.288 0.000 1.193 35 H CB 2.623 32.564 29.762 0.297 0.000 1.558 35 H HN 0.499 nan 8.280 nan 0.000 0.515 36 L N 3.505 124.685 121.223 -0.071 0.000 2.438 36 L HA 0.402 4.733 4.340 -0.015 0.000 0.270 36 L C -1.684 174.918 176.870 -0.448 0.000 0.972 36 L CA -0.342 54.201 54.840 -0.495 0.000 0.831 36 L CB 0.934 42.218 42.059 -1.292 0.000 1.273 36 L HN 0.351 nan 8.230 nan 0.000 0.405 37 F N 4.195 124.010 119.950 -0.224 0.000 2.457 37 F HA 0.780 5.297 4.527 -0.016 0.000 0.330 37 F C -0.591 174.983 175.800 -0.377 0.000 1.069 37 F CA -0.399 57.456 58.000 -0.243 0.000 1.009 37 F CB 1.472 40.346 39.000 -0.210 0.000 1.276 37 F HN 0.514 nan 8.300 nan 0.000 0.492 38 Y N -2.100 117.999 120.300 -0.335 0.000 2.620 38 Y HA 0.337 4.877 4.550 -0.017 0.000 0.331 38 Y C -1.535 174.174 175.900 -0.318 0.000 1.173 38 Y CA -1.776 56.067 58.100 -0.428 0.000 1.076 38 Y CB 0.498 38.746 38.460 -0.354 0.000 1.336 38 Y HN 0.402 nan 8.280 nan 0.000 0.459 39 Q N 1.932 121.607 119.800 -0.209 0.000 2.262 39 Q HA 0.056 4.387 4.340 -0.015 0.000 0.272 39 Q C -1.525 174.560 176.000 0.143 0.000 1.076 39 Q CA 0.716 56.454 55.803 -0.108 0.000 0.905 39 Q CB 0.881 29.547 28.738 -0.119 0.000 1.182 39 Q HN 0.831 nan 8.270 nan 0.000 0.390 40 W N 3.590 124.831 121.300 -0.097 0.000 2.915 40 W HA 0.265 4.922 4.660 -0.005 0.000 0.337 40 W C -0.703 175.814 176.519 -0.002 0.000 1.102 40 W CA -0.958 56.394 57.345 0.011 0.000 1.224 40 W CB 1.300 30.711 29.460 -0.082 0.000 1.416 40 W HN 0.387 nan 8.180 nan 0.000 0.503 41 N N 6.047 124.475 118.700 -0.453 0.000 2.485 41 N HA 0.324 5.055 4.740 -0.015 0.000 0.243 41 N C -2.002 172.823 175.510 -1.141 0.000 0.987 41 N CA -2.192 50.500 53.050 -0.596 0.000 0.940 41 N CB 2.045 40.300 38.487 -0.387 0.000 1.122 41 N HN 0.075 nan 8.380 nan 0.000 0.509 42 P HA -0.011 nan 4.420 nan 0.000 0.239 42 P C -0.400 176.563 177.300 -0.563 0.000 1.184 42 P CA 1.083 63.574 63.100 -1.015 0.000 0.760 42 P CB 0.064 31.569 31.700 -0.325 0.000 0.884 43 K N -2.122 118.017 120.400 -0.435 0.000 2.932 43 K HA 0.584 4.895 4.320 -0.015 0.000 0.194 43 K C 0.095 176.579 176.600 -0.193 0.000 1.132 43 K CA -0.537 55.605 56.287 -0.242 0.000 1.071 43 K CB 0.577 32.977 32.500 -0.167 0.000 0.727 43 K HN -0.033 nan 8.250 nan 0.000 0.441 44 G N -0.158 108.513 108.800 -0.214 0.000 2.547 44 G HA2 0.487 4.438 3.960 -0.015 0.000 0.291 44 G HA3 0.487 4.438 3.960 -0.015 0.000 0.291 44 G C -0.900 173.972 174.900 -0.047 0.000 1.471 44 G CA -0.400 44.622 45.100 -0.131 0.000 0.798 44 G HN 0.054 nan 8.290 nan 0.000 0.504 45 A N -0.554 122.278 122.820 0.019 0.000 2.423 45 A HA 0.599 4.910 4.320 -0.015 0.000 0.246 45 A C 0.893 178.606 177.584 0.215 0.000 1.278 45 A CA 0.848 52.979 52.037 0.158 0.000 0.903 45 A CB -0.527 18.529 19.000 0.094 0.000 0.997 45 A HN 1.961 nan 8.150 nan 0.000 0.510 46 V N -5.811 114.066 119.914 -0.062 0.000 3.166 46 V HA 0.705 4.817 4.120 -0.015 0.000 0.317 46 V C -0.080 175.384 176.094 -1.051 0.000 1.136 46 V CA -1.782 60.249 62.300 -0.448 0.000 1.035 46 V CB 0.762 32.407 31.823 -0.295 0.000 1.110 46 V HN 0.402 nan 8.190 nan 0.000 0.450 47 W N 1.160 121.394 121.300 -1.777 0.000 2.193 47 W HA 0.546 5.196 4.660 -0.017 0.000 0.338 47 W C 0.568 176.723 176.519 -0.606 0.000 1.310 47 W CA 2.154 58.682 57.345 -1.361 0.000 1.243 47 W CB 0.235 29.162 29.460 -0.889 0.000 1.165 47 W HN 1.341 nan 8.180 nan 0.000 0.566 48 G N 3.292 111.407 108.800 -1.142 0.000 2.345 48 G HA2 0.044 3.995 3.960 -0.015 0.000 0.310 48 G HA3 0.044 3.995 3.960 -0.015 0.000 0.310 48 G C -0.585 173.897 174.900 -0.696 0.000 1.476 48 G CA -0.589 44.008 45.100 -0.839 0.000 0.978 48 G HN 0.921 nan 8.290 nan 0.000 0.656 49 N N -1.548 116.880 118.700 -0.454 0.000 2.699 49 N HA -0.225 4.506 4.740 -0.015 0.000 0.256 49 N C 0.017 175.360 175.510 -0.277 0.000 0.993 49 N CA 0.762 53.650 53.050 -0.270 0.000 0.759 49 N CB -0.735 37.632 38.487 -0.201 0.000 0.906 49 N HN 0.797 nan 8.380 nan 0.000 0.541 50 I N 0.994 121.357 120.570 -0.344 0.000 2.416 50 I HA 0.282 4.443 4.170 -0.015 0.000 0.288 50 I C 0.369 176.504 176.117 0.029 0.000 1.051 50 I CA -0.438 60.703 61.300 -0.265 0.000 1.375 50 I CB 0.796 38.515 38.000 -0.468 0.000 1.407 50 I HN 0.153 nan 8.210 nan 0.000 0.516 51 V N 4.017 123.980 119.914 0.082 0.000 3.102 51 V HA 0.558 4.670 4.120 -0.015 0.000 0.312 51 V C -1.369 174.861 176.094 0.226 0.000 1.135 51 V CA -0.956 61.472 62.300 0.213 0.000 1.022 51 V CB 1.613 33.569 31.823 0.221 0.000 1.056 51 V HN 0.688 nan 8.190 nan 0.000 0.436 52 W N 2.547 123.817 121.300 -0.050 0.000 2.497 52 W HA 0.749 5.400 4.660 -0.015 0.000 0.354 52 W C 0.726 177.173 176.519 -0.121 0.000 1.111 52 W CA 0.451 57.724 57.345 -0.120 0.000 1.510 52 W CB 0.283 29.606 29.460 -0.229 0.000 1.466 52 W HN 0.989 nan 8.180 nan 0.000 0.409 53 A N 2.982 125.620 122.820 -0.303 0.000 2.296 53 A HA 0.494 4.805 4.320 -0.015 0.000 0.264 53 A C -0.808 176.534 177.584 -0.403 0.000 1.097 53 A CA -0.152 51.548 52.037 -0.562 0.000 0.811 53 A CB 0.545 18.748 19.000 -1.328 0.000 1.072 53 A HN 0.696 nan 8.150 nan 0.000 0.495 54 H N -0.185 118.694 119.070 -0.319 0.000 3.083 54 H HA 0.498 5.045 4.556 -0.015 0.000 0.339 54 H C -1.458 173.837 175.328 -0.055 0.000 1.020 54 H CA -0.377 55.538 56.048 -0.221 0.000 1.360 54 H CB 1.323 31.023 29.762 -0.104 0.000 1.811 54 H HN 0.641 nan 8.280 nan 0.000 0.493 55 S N 2.396 118.010 115.700 -0.143 0.000 2.632 55 S HA 0.515 4.977 4.470 -0.015 0.000 0.289 55 S C -0.592 174.031 174.600 0.040 0.000 1.115 55 S CA -0.660 57.484 58.200 -0.093 0.000 0.889 55 S CB 2.186 65.487 63.200 0.167 0.000 1.116 55 S HN 0.749 nan 8.310 nan 0.000 0.486 56 T N -1.485 113.146 114.554 0.129 0.000 2.901 56 T HA 0.867 5.208 4.350 -0.015 0.000 0.293 56 T C -0.569 174.145 174.700 0.022 0.000 1.084 56 T CA -0.814 61.360 62.100 0.124 0.000 1.008 56 T CB 1.763 70.655 68.868 0.039 0.000 1.170 56 T HN 0.527 nan 8.240 nan 0.000 0.509 57 S N -0.729 114.859 115.700 -0.185 0.000 2.570 57 S HA 0.604 5.065 4.470 -0.015 0.000 0.270 57 S C 0.424 174.955 174.600 -0.115 0.000 1.149 57 S CA -0.086 57.855 58.200 -0.432 0.000 0.837 57 S CB 1.479 63.868 63.200 -1.351 0.000 1.124 57 S HN 1.185 nan 8.310 nan 0.000 0.465 58 T N -0.740 113.759 114.554 -0.091 0.000 3.054 58 T HA 0.278 4.619 4.350 -0.015 0.000 0.255 58 T C 0.178 174.953 174.700 0.124 0.000 1.035 58 T CA 0.580 62.700 62.100 0.034 0.000 0.941 58 T CB -0.240 68.619 68.868 -0.016 0.000 1.026 58 T HN 0.644 nan 8.240 nan 0.000 0.533 59 D N 0.194 120.584 120.400 -0.016 0.000 2.480 59 D HA 0.141 4.773 4.640 -0.015 0.000 0.276 59 D C 1.004 177.135 176.300 -0.281 0.000 1.294 59 D CA -0.437 53.511 54.000 -0.087 0.000 0.829 59 D CB -0.715 40.020 40.800 -0.108 0.000 1.242 59 D HN 0.317 nan 8.370 nan 0.000 0.513 60 L N -0.190 120.743 121.223 -0.483 0.000 4.884 60 L HA -0.248 4.083 4.340 -0.015 0.000 0.430 60 L C 0.567 177.357 176.870 -0.134 0.000 1.087 60 L CA 0.623 55.220 54.840 -0.406 0.000 1.033 60 L CB -1.092 40.756 42.059 -0.352 0.000 2.030 60 L HN 0.201 nan 8.230 nan 0.000 0.762 61 I N -1.506 118.889 120.570 -0.290 0.000 3.443 61 I HA 0.156 4.317 4.170 -0.015 0.000 0.277 61 I C 1.096 177.172 176.117 -0.069 0.000 1.169 61 I CA 0.907 62.183 61.300 -0.041 0.000 1.419 61 I CB -0.221 37.744 38.000 -0.058 0.000 1.331 61 I HN 0.193 nan 8.210 nan 0.000 0.458 62 N N 0.893 119.413 118.700 -0.300 0.000 2.419 62 N HA 0.226 4.958 4.740 -0.015 0.000 0.277 62 N C -1.477 173.797 175.510 -0.394 0.000 1.006 62 N CA -0.179 52.761 53.050 -0.183 0.000 0.923 62 N CB 1.335 39.747 38.487 -0.125 0.000 1.140 62 N HN 0.036 nan 8.380 nan 0.000 0.488 63 W N 0.756 122.090 121.300 0.057 0.000 2.656 63 W HA 0.324 4.977 4.660 -0.013 0.000 0.327 63 W C -0.426 176.057 176.519 -0.061 0.000 1.041 63 W CA -0.683 56.690 57.345 0.046 0.000 1.229 63 W CB 1.347 30.944 29.460 0.227 0.000 1.397 63 W HN 0.216 nan 8.180 nan 0.000 0.479 64 D N 4.664 125.080 120.400 0.028 0.000 2.233 64 D HA 0.266 4.898 4.640 -0.015 0.000 0.240 64 D C -2.164 173.876 176.300 -0.433 0.000 1.074 64 D CA -1.308 52.569 54.000 -0.204 0.000 0.838 64 D CB 1.565 42.187 40.800 -0.297 0.000 1.124 64 D HN -0.072 nan 8.370 nan 0.000 0.475 65 P HA 0.182 nan 4.420 nan 0.000 0.274 65 P C -0.557 176.292 177.300 -0.751 0.000 1.246 65 P CA -0.037 62.809 63.100 -0.422 0.000 0.795 65 P CB 1.299 32.852 31.700 -0.244 0.000 1.006 66 H N -1.699 117.277 119.070 -0.155 0.000 3.037 66 H HA 0.329 4.876 4.556 -0.015 0.000 0.355 66 H C -2.273 173.037 175.328 -0.030 0.000 1.263 66 H CA -1.442 54.542 56.048 -0.107 0.000 1.129 66 H CB 1.063 30.729 29.762 -0.161 0.000 1.861 66 H HN 0.329 nan 8.280 nan 0.000 0.546 67 P HA 0.121 nan 4.420 nan 0.000 0.269 67 P C -2.571 174.835 177.300 0.177 0.000 1.215 67 P CA -1.141 62.026 63.100 0.113 0.000 0.780 67 P CB -0.447 31.314 31.700 0.103 0.000 0.898 68 P HA -0.059 nan 4.420 nan 0.000 0.263 68 P C 0.494 177.994 177.300 0.334 0.000 1.175 68 P CA 0.497 63.707 63.100 0.184 0.000 0.761 68 P CB 0.211 31.986 31.700 0.126 0.000 0.794 69 A N 3.769 126.803 122.820 0.357 0.000 1.956 69 A HA 0.160 4.472 4.320 -0.015 0.000 0.212 69 A C 0.768 178.413 177.584 0.101 0.000 1.188 69 A CA 0.992 53.206 52.037 0.295 0.000 0.675 69 A CB -0.183 18.910 19.000 0.155 0.000 0.845 69 A HN 0.524 nan 8.150 nan 0.000 0.455 70 I N 0.731 121.298 120.570 -0.006 0.000 2.468 70 I HA 0.476 4.637 4.170 -0.015 0.000 0.285 70 I C -1.253 174.817 176.117 -0.077 0.000 1.039 70 I CA -0.649 60.421 61.300 -0.383 0.000 1.074 70 I CB 1.777 39.072 38.000 -1.176 0.000 1.228 70 I HN 0.366 nan 8.210 nan 0.000 0.436 71 F N 4.822 124.694 119.950 -0.129 0.000 2.626 71 F HA 0.755 5.274 4.527 -0.013 0.000 0.311 71 F C -3.021 172.757 175.800 -0.037 0.000 1.088 71 F CA -3.219 54.758 58.000 -0.038 0.000 0.949 71 F CB 0.639 39.644 39.000 0.009 0.000 1.322 71 F HN 0.069 nan 8.300 nan 0.000 0.461 72 P HA 0.170 nan 4.420 nan 0.000 0.265 72 P C -0.025 177.263 177.300 -0.019 0.000 1.222 72 P CA 0.292 63.399 63.100 0.011 0.000 0.767 72 P CB 0.885 32.620 31.700 0.057 0.000 0.801 73 S N 1.945 117.542 115.700 -0.173 0.000 3.004 73 S HA 0.598 5.059 4.470 -0.015 0.000 0.244 73 S C -0.144 174.300 174.600 -0.260 0.000 0.870 73 S CA -0.090 58.008 58.200 -0.171 0.000 1.267 73 S CB -0.270 62.787 63.200 -0.238 0.000 1.208 73 S HN 0.535 nan 8.310 nan 0.000 0.624 74 A N 1.570 124.151 122.820 -0.398 0.000 2.597 74 A HA 0.814 5.125 4.320 -0.015 0.000 0.292 74 A C -2.584 174.618 177.584 -0.636 0.000 1.057 74 A CA -1.245 50.428 52.037 -0.607 0.000 0.674 74 A CB 0.368 18.716 19.000 -1.087 0.000 1.278 74 A HN -0.007 nan 8.150 nan 0.000 0.416 75 P HA -0.197 nan 4.420 nan 0.000 0.216 75 P C 1.274 178.427 177.300 -0.246 0.000 1.157 75 P CA 2.291 65.233 63.100 -0.263 0.000 0.880 75 P CB -0.411 31.220 31.700 -0.116 0.000 0.791 76 F N 0.571 120.482 119.950 -0.064 0.000 2.641 76 F HA 0.018 4.536 4.527 -0.014 0.000 0.298 76 F C 0.693 176.434 175.800 -0.097 0.000 1.146 76 F CA 0.888 58.831 58.000 -0.095 0.000 1.464 76 F CB -1.266 37.658 39.000 -0.127 0.000 1.101 76 F HN 0.019 nan 8.300 nan 0.000 0.585 77 D N -1.231 119.076 120.400 -0.156 0.000 2.672 77 D HA 0.016 4.647 4.640 -0.015 0.000 0.287 77 D C 1.322 177.583 176.300 -0.064 0.000 1.559 77 D CA -0.170 53.823 54.000 -0.012 0.000 0.796 77 D CB -1.236 39.685 40.800 0.202 0.000 1.181 77 D HN 0.254 nan 8.370 nan 0.000 0.458 78 I N 0.940 121.439 120.570 -0.118 0.000 2.454 78 I HA -0.078 4.083 4.170 -0.015 0.000 0.254 78 I C 0.404 176.507 176.117 -0.022 0.000 1.156 78 I CA 0.974 62.223 61.300 -0.086 0.000 1.433 78 I CB -0.285 37.654 38.000 -0.102 0.000 1.082 78 I HN 0.024 nan 8.210 nan 0.000 0.432 79 N N 1.248 119.940 118.700 -0.013 0.000 2.279 79 N HA 0.256 4.988 4.740 -0.015 0.000 0.226 79 N C 0.332 175.894 175.510 0.086 0.000 1.126 79 N CA 0.504 53.572 53.050 0.029 0.000 0.846 79 N CB 0.861 39.358 38.487 0.017 0.000 1.050 79 N HN 0.393 nan 8.380 nan 0.000 0.502 80 G N -0.543 108.313 108.800 0.094 0.000 2.321 80 G HA2 0.019 3.970 3.960 -0.015 0.000 0.339 80 G HA3 0.019 3.970 3.960 -0.015 0.000 0.339 80 G C -1.585 173.462 174.900 0.246 0.000 1.518 80 G CA -0.859 44.373 45.100 0.219 0.000 0.994 80 G HN 0.138 nan 8.290 nan 0.000 0.668 81 C N 1.709 121.243 119.300 0.390 0.000 2.409 81 C HA 0.599 5.050 4.460 -0.015 0.000 0.297 81 C C 0.409 175.835 174.990 0.726 0.000 1.083 81 C CA -1.058 58.218 59.018 0.430 0.000 1.515 81 C CB -1.431 26.398 27.740 0.148 0.000 1.869 81 C HN 0.553 nan 8.230 nan 0.000 0.413 82 W N 1.367 122.906 121.300 0.398 0.000 1.738 82 W HA 0.400 5.051 4.660 -0.015 0.000 0.433 82 W C 0.991 177.775 176.519 0.441 0.000 1.942 82 W CA -0.590 56.971 57.345 0.361 0.000 2.155 82 W CB -0.450 29.180 29.460 0.282 0.000 1.489 82 W HN 0.369 nan 8.180 nan 0.000 0.768 83 S N -0.292 115.708 115.700 0.500 0.000 2.600 83 S HA 0.662 5.123 4.470 -0.015 0.000 0.265 83 S C 0.247 175.109 174.600 0.437 0.000 1.325 83 S CA 0.320 58.694 58.200 0.290 0.000 1.002 83 S CB 0.778 64.046 63.200 0.115 0.000 0.921 83 S HN 0.660 nan 8.310 nan 0.000 0.554 84 G N -0.022 109.019 108.800 0.401 0.000 2.340 84 G HA2 0.535 4.486 3.960 -0.015 0.000 0.299 84 G HA3 0.535 4.486 3.960 -0.015 0.000 0.299 84 G C -1.777 173.330 174.900 0.347 0.000 1.291 84 G CA -0.674 44.672 45.100 0.410 0.000 0.841 84 G HN 0.737 nan 8.290 nan 0.000 0.500 85 S N -1.286 114.576 115.700 0.270 0.000 2.588 85 S HA 0.825 5.286 4.470 -0.015 0.000 0.275 85 S C -0.252 174.441 174.600 0.155 0.000 1.130 85 S CA -0.085 58.242 58.200 0.212 0.000 0.855 85 S CB 1.768 65.094 63.200 0.210 0.000 1.116 85 S HN 1.797 nan 8.310 nan 0.000 0.472 86 A N 1.567 124.478 122.820 0.152 0.000 2.290 86 A HA 0.716 5.027 4.320 -0.015 0.000 0.310 86 A C -0.003 177.689 177.584 0.181 0.000 1.202 86 A CA -0.424 51.684 52.037 0.118 0.000 0.837 86 A CB 0.141 19.211 19.000 0.117 0.000 1.139 86 A HN 0.622 nan 8.150 nan 0.000 0.509 87 T N 2.455 117.094 114.554 0.142 0.000 2.895 87 T HA 0.542 4.883 4.350 -0.015 0.000 0.283 87 T C -0.202 174.534 174.700 0.059 0.000 1.014 87 T CA 0.018 62.204 62.100 0.143 0.000 1.037 87 T CB 0.808 69.735 68.868 0.098 0.000 1.006 87 T HN 0.425 nan 8.240 nan 0.000 0.468 88 I N 3.792 124.440 120.570 0.130 0.000 2.330 88 I HA 0.215 4.377 4.170 -0.015 0.000 0.286 88 I C -0.333 175.847 176.117 0.104 0.000 1.025 88 I CA -0.884 60.482 61.300 0.111 0.000 1.197 88 I CB 0.809 38.938 38.000 0.215 0.000 1.358 88 I HN 0.235 nan 8.210 nan 0.000 0.467 89 L N 8.835 130.042 121.223 -0.028 0.000 2.483 89 L HA 0.115 4.447 4.340 -0.015 0.000 0.275 89 L C -1.125 175.840 176.870 0.158 0.000 1.220 89 L CA -1.476 53.373 54.840 0.015 0.000 0.833 89 L CB -0.261 41.710 42.059 -0.147 0.000 1.102 89 L HN 0.326 nan 8.230 nan 0.000 0.490 90 P HA -0.139 nan 4.420 nan 0.000 0.220 90 P C 0.657 178.037 177.300 0.134 0.000 1.144 90 P CA 1.102 64.316 63.100 0.190 0.000 0.800 90 P CB 0.060 31.870 31.700 0.183 0.000 0.772 91 N N -1.213 117.554 118.700 0.111 0.000 2.362 91 N HA 0.098 4.829 4.740 -0.015 0.000 0.211 91 N C 1.188 176.756 175.510 0.098 0.000 1.170 91 N CA 0.420 53.522 53.050 0.087 0.000 0.828 91 N CB -1.058 37.467 38.487 0.063 0.000 1.034 91 N HN 0.155 nan 8.380 nan 0.000 0.475 92 G N 0.074 108.951 108.800 0.127 0.000 2.245 92 G HA2 -0.395 3.556 3.960 -0.015 0.000 0.264 92 G HA3 -0.395 3.556 3.960 -0.015 0.000 0.264 92 G C 0.117 175.145 174.900 0.213 0.000 0.985 92 G CA 0.623 45.835 45.100 0.187 0.000 0.625 92 G HN 0.733 nan 8.290 nan 0.000 0.536 93 K N 2.327 122.771 120.400 0.073 0.000 2.379 93 K HA 0.500 4.812 4.320 -0.015 0.000 0.284 93 K C -2.255 174.253 176.600 -0.153 0.000 1.044 93 K CA -1.805 54.438 56.287 -0.073 0.000 0.974 93 K CB 0.948 33.398 32.500 -0.083 0.000 0.962 93 K HN 0.198 nan 8.250 nan 0.000 0.474 94 P HA 0.194 nan 4.420 nan 0.000 0.294 94 P C -1.232 176.004 177.300 -0.106 0.000 1.294 94 P CA -0.747 62.236 63.100 -0.196 0.000 0.827 94 P CB 1.437 32.965 31.700 -0.287 0.000 0.992 95 V N 0.950 120.845 119.914 -0.032 0.000 2.962 95 V HA 0.639 4.750 4.120 -0.015 0.000 0.313 95 V C -0.524 175.608 176.094 0.062 0.000 1.099 95 V CA -1.128 61.206 62.300 0.056 0.000 0.971 95 V CB 2.139 33.940 31.823 -0.037 0.000 1.028 95 V HN 0.306 nan 8.190 nan 0.000 0.430 96 I N 3.281 123.855 120.570 0.005 0.000 2.378 96 I HA 0.449 4.610 4.170 -0.015 0.000 0.291 96 I C -0.601 175.454 176.117 -0.103 0.000 0.992 96 I CA -0.510 60.681 61.300 -0.181 0.000 1.154 96 I CB 1.754 39.349 38.000 -0.675 0.000 1.315 96 I HN 0.473 nan 8.210 nan 0.000 0.448 97 L N 7.823 129.009 121.223 -0.062 0.000 2.272 97 L HA 0.438 4.769 4.340 -0.015 0.000 0.289 97 L C -0.928 175.904 176.870 -0.063 0.000 1.032 97 L CA -0.662 54.092 54.840 -0.144 0.000 0.810 97 L CB 0.726 42.657 42.059 -0.213 0.000 1.205 97 L HN 0.528 nan 8.230 nan 0.000 0.422 98 Y N 0.598 120.744 120.300 -0.257 0.000 2.581 98 Y HA 0.590 5.131 4.550 -0.014 0.000 0.345 98 Y C -0.475 175.353 175.900 -0.121 0.000 1.036 98 Y CA -1.141 56.880 58.100 -0.132 0.000 1.042 98 Y CB 1.336 39.605 38.460 -0.318 0.000 1.289 98 Y HN 0.268 nan 8.280 nan 0.000 0.471 99 T N 2.602 117.222 114.554 0.110 0.000 2.780 99 T HA 0.588 4.929 4.350 -0.015 0.000 0.294 99 T C 0.167 174.912 174.700 0.075 0.000 0.949 99 T CA 0.023 62.107 62.100 -0.028 0.000 1.074 99 T CB 0.547 69.468 68.868 0.090 0.000 0.910 99 T HN 1.002 nan 8.240 nan 0.000 0.501 100 G N 2.302 111.017 108.800 -0.142 0.000 2.473 100 G HA2 0.648 4.599 3.960 -0.015 0.000 0.321 100 G HA3 0.648 4.599 3.960 -0.015 0.000 0.321 100 G C -0.837 173.944 174.900 -0.198 0.000 1.200 100 G CA -0.729 44.347 45.100 -0.040 0.000 0.963 100 G HN 0.616 nan 8.290 nan 0.000 0.483 101 I N 2.239 122.681 120.570 -0.212 0.000 2.330 101 I HA 0.239 4.401 4.170 -0.015 0.000 0.289 101 I C -0.348 175.701 176.117 -0.112 0.000 1.001 101 I CA -0.938 60.215 61.300 -0.245 0.000 1.193 101 I CB 0.953 38.766 38.000 -0.313 0.000 1.345 101 I HN 0.638 nan 8.210 nan 0.000 0.461 102 D N 8.200 128.546 120.400 -0.090 0.000 2.423 102 D HA 0.325 4.956 4.640 -0.015 0.000 0.255 102 D C -1.957 174.315 176.300 -0.047 0.000 1.174 102 D CA -1.875 52.092 54.000 -0.055 0.000 1.008 102 D CB 0.259 41.041 40.800 -0.029 0.000 1.101 102 D HN 0.176 nan 8.370 nan 0.000 0.516 103 P HA -0.207 nan 4.420 nan 0.000 0.218 103 P C 0.506 177.793 177.300 -0.022 0.000 1.146 103 P CA 1.547 64.630 63.100 -0.029 0.000 0.820 103 P CB 0.070 31.754 31.700 -0.027 0.000 0.778 104 K N -1.003 119.383 120.400 -0.024 0.000 2.437 104 K HA 0.095 4.406 4.320 -0.015 0.000 0.198 104 K C 0.259 176.845 176.600 -0.024 0.000 1.024 104 K CA -0.243 56.031 56.287 -0.020 0.000 1.148 104 K CB -0.281 32.207 32.500 -0.019 0.000 0.860 104 K HN -0.041 nan 8.250 nan 0.000 0.515 105 N N 2.294 120.975 118.700 -0.032 0.000 2.725 105 N HA -0.191 4.541 4.740 -0.015 0.000 0.249 105 N C -0.950 174.518 175.510 -0.069 0.000 1.103 105 N CA 1.040 54.063 53.050 -0.044 0.000 0.707 105 N CB -0.832 37.648 38.487 -0.011 0.000 1.043 105 N HN 0.469 nan 8.380 nan 0.000 0.553 106 Q N 0.280 120.037 119.800 -0.072 0.000 2.241 106 Q HA 0.284 4.615 4.340 -0.015 0.000 0.254 106 Q C 0.009 175.943 176.000 -0.108 0.000 0.917 106 Q CA -0.327 55.438 55.803 -0.063 0.000 0.919 106 Q CB 1.188 29.907 28.738 -0.031 0.000 1.237 106 Q HN 0.161 nan 8.270 nan 0.000 0.434 107 Q N 1.638 121.387 119.800 -0.086 0.000 2.307 107 Q HA 0.303 4.635 4.340 -0.015 0.000 0.259 107 Q C -0.525 175.479 176.000 0.005 0.000 0.998 107 Q CA -0.330 55.399 55.803 -0.124 0.000 0.923 107 Q CB 0.880 29.571 28.738 -0.078 0.000 1.196 107 Q HN 0.451 nan 8.270 nan 0.000 0.416 108 V N -0.230 119.620 119.914 -0.106 0.000 3.040 108 V HA 0.535 4.646 4.120 -0.015 0.000 0.312 108 V C -1.137 174.784 176.094 -0.288 0.000 1.115 108 V CA -1.211 61.028 62.300 -0.102 0.000 0.998 108 V CB 2.360 34.142 31.823 -0.068 0.000 1.042 108 V HN 0.481 nan 8.190 nan 0.000 0.433 109 Q N 2.722 122.304 119.800 -0.364 0.000 2.314 109 Q HA 0.575 4.906 4.340 -0.015 0.000 0.259 109 Q C -1.110 174.545 176.000 -0.576 0.000 0.951 109 Q CA -0.256 55.231 55.803 -0.527 0.000 0.909 109 Q CB 1.253 29.604 28.738 -0.644 0.000 1.236 109 Q HN 0.833 nan 8.270 nan 0.000 0.444 110 N N 2.125 120.375 118.700 -0.750 0.000 2.314 110 N HA 0.488 5.219 4.740 -0.015 0.000 0.304 110 N C -0.636 174.461 175.510 -0.688 0.000 1.073 110 N CA -0.575 51.973 53.050 -0.836 0.000 0.822 110 N CB 2.298 40.077 38.487 -1.180 0.000 1.280 110 N HN 0.548 nan 8.380 nan 0.000 0.489 111 I N 0.890 121.184 120.570 -0.460 0.000 2.428 111 I HA 0.593 4.755 4.170 -0.015 0.000 0.296 111 I C -0.598 175.447 176.117 -0.121 0.000 0.985 111 I CA -0.469 60.695 61.300 -0.226 0.000 1.260 111 I CB 0.922 38.868 38.000 -0.090 0.000 1.389 111 I HN 0.579 nan 8.210 nan 0.000 0.484 112 A N 6.822 129.636 122.820 -0.010 0.000 2.449 112 A HA 0.714 5.025 4.320 -0.015 0.000 0.302 112 A C -1.254 176.455 177.584 0.208 0.000 1.048 112 A CA -0.573 51.509 52.037 0.074 0.000 0.708 112 A CB 1.350 20.348 19.000 -0.004 0.000 1.274 112 A HN 0.759 nan 8.150 nan 0.000 0.410 113 E N 1.424 121.758 120.200 0.222 0.000 2.393 113 E HA 0.684 5.025 4.350 -0.015 0.000 0.273 113 E C -3.073 173.413 176.600 -0.190 0.000 0.918 113 E CA -2.379 54.080 56.400 0.099 0.000 0.773 113 E CB 1.905 31.583 29.700 -0.037 0.000 1.275 113 E HN 0.269 nan 8.360 nan 0.000 0.451 114 P HA -0.006 nan 4.420 nan 0.000 0.271 114 P C -0.221 176.831 177.300 -0.414 0.000 1.218 114 P CA -0.221 62.323 63.100 -0.926 0.000 0.780 114 P CB 0.645 31.749 31.700 -0.993 0.000 0.901 115 K N 0.967 121.182 120.400 -0.307 0.000 2.356 115 K HA 0.082 4.393 4.320 -0.015 0.000 0.195 115 K C 0.285 176.807 176.600 -0.131 0.000 1.037 115 K CA 0.548 56.741 56.287 -0.156 0.000 1.014 115 K CB 0.075 32.526 32.500 -0.081 0.000 0.815 115 K HN 0.130 nan 8.250 nan 0.000 0.507 116 N N 1.365 119.968 118.700 -0.160 0.000 2.682 116 N HA 0.090 4.822 4.740 -0.015 0.000 0.252 116 N C -0.275 175.165 175.510 -0.117 0.000 1.081 116 N CA -0.533 52.454 53.050 -0.104 0.000 0.844 116 N CB 1.422 39.873 38.487 -0.061 0.000 1.167 116 N HN 0.080 nan 8.380 nan 0.000 0.523 117 L N 1.991 123.155 121.223 -0.099 0.000 2.551 117 L HA 0.185 4.516 4.340 -0.015 0.000 0.228 117 L C 1.239 178.136 176.870 0.045 0.000 1.153 117 L CA 1.250 56.053 54.840 -0.061 0.000 0.851 117 L CB -0.216 41.811 42.059 -0.053 0.000 0.959 117 L HN 0.446 nan 8.230 nan 0.000 0.451 118 S N -1.790 113.914 115.700 0.006 0.000 2.535 118 S HA 0.069 4.530 4.470 -0.015 0.000 0.214 118 S C 0.378 174.970 174.600 -0.014 0.000 0.980 118 S CA -0.362 57.840 58.200 0.003 0.000 0.907 118 S CB -0.129 63.063 63.200 -0.014 0.000 0.790 118 S HN 0.400 nan 8.310 nan 0.000 0.510 119 D N 3.140 123.535 120.400 -0.009 0.000 2.358 119 D HA 0.100 4.731 4.640 -0.015 0.000 0.258 119 D C -1.483 174.809 176.300 -0.014 0.000 1.223 119 D CA -1.839 52.152 54.000 -0.014 0.000 0.886 119 D CB 1.296 42.099 40.800 0.005 0.000 1.120 119 D HN 0.079 nan 8.370 nan 0.000 0.482 120 P HA -0.077 nan 4.420 nan 0.000 0.233 120 P C 0.315 177.512 177.300 -0.171 0.000 1.167 120 P CA 0.802 63.750 63.100 -0.254 0.000 0.770 120 P CB -0.006 31.378 31.700 -0.527 0.000 0.837 121 Y N -0.516 119.872 120.300 0.146 0.000 2.507 121 Y HA 0.331 4.873 4.550 -0.014 0.000 0.254 121 Y C 1.079 177.182 175.900 0.339 0.000 1.171 121 Y CA -0.789 57.394 58.100 0.139 0.000 1.238 121 Y CB -0.423 37.879 38.460 -0.263 0.000 1.148 121 Y HN -0.359 nan 8.280 nan 0.000 0.525 122 L N 0.866 122.302 121.223 0.355 0.000 4.035 122 L HA -0.382 3.949 4.340 -0.015 0.000 0.490 122 L C 1.234 178.332 176.870 0.379 0.000 1.163 122 L CA 0.257 55.205 54.840 0.181 0.000 0.680 122 L CB -1.019 41.090 42.059 0.083 0.000 1.409 122 L HN 0.436 nan 8.230 nan 0.000 0.786 123 R N 0.478 121.123 120.500 0.243 0.000 2.062 123 R HA 0.022 4.354 4.340 -0.015 0.000 0.229 123 R C 0.489 177.008 176.300 0.366 0.000 1.128 123 R CA 1.198 57.481 56.100 0.305 0.000 0.960 123 R CB 0.100 30.494 30.300 0.156 0.000 0.855 123 R HN 0.526 nan 8.270 nan 0.000 0.432 124 E N -0.649 119.651 120.200 0.166 0.000 2.158 124 E HA 0.150 4.492 4.350 -0.015 0.000 0.271 124 E C -1.546 175.057 176.600 0.004 0.000 0.911 124 E CA -0.480 56.028 56.400 0.180 0.000 0.767 124 E CB 1.243 31.010 29.700 0.112 0.000 1.120 124 E HN 0.040 nan 8.360 nan 0.000 0.405 125 W N 3.682 124.988 121.300 0.011 0.000 2.587 125 W HA 0.300 4.951 4.660 -0.014 0.000 0.324 125 W C -0.195 176.279 176.519 -0.075 0.000 1.040 125 W CA -0.822 56.486 57.345 -0.063 0.000 1.222 125 W CB 1.078 30.453 29.460 -0.141 0.000 1.381 125 W HN 0.293 nan 8.180 nan 0.000 0.483 126 K N 2.553 123.007 120.400 0.090 0.000 2.130 126 K HA 0.721 5.032 4.320 -0.015 0.000 0.268 126 K C -0.570 176.072 176.600 0.070 0.000 0.983 126 K CA -0.882 55.438 56.287 0.054 0.000 0.893 126 K CB 1.697 34.202 32.500 0.009 0.000 1.066 126 K HN 0.377 nan 8.250 nan 0.000 0.450 127 K N 1.356 121.800 120.400 0.073 0.000 2.221 127 K HA 0.283 4.594 4.320 -0.015 0.000 0.243 127 K C -0.179 176.439 176.600 0.029 0.000 0.968 127 K CA -0.969 55.359 56.287 0.069 0.000 0.846 127 K CB 1.827 34.456 32.500 0.215 0.000 1.141 127 K HN 0.529 nan 8.250 nan 0.000 0.434 128 S N 1.959 117.596 115.700 -0.106 0.000 2.680 128 S HA 0.057 4.519 4.470 -0.015 0.000 0.249 128 S C -2.125 172.475 174.600 0.000 0.000 1.358 128 S CA -0.663 57.465 58.200 -0.121 0.000 0.963 128 S CB -0.249 62.810 63.200 -0.235 0.000 0.984 128 S HN 0.537 nan 8.310 nan 0.000 0.584 129 P HA 0.038 nan 4.420 nan 0.000 0.267 129 P C -0.819 176.443 177.300 -0.064 0.000 1.200 129 P CA 0.246 63.328 63.100 -0.031 0.000 0.772 129 P CB 0.120 31.851 31.700 0.051 0.000 0.855 130 L N 1.622 122.793 121.223 -0.087 0.000 2.998 130 L HA 0.229 4.561 4.340 -0.015 0.000 0.234 130 L C 0.842 177.606 176.870 -0.177 0.000 1.350 130 L CA -0.236 54.551 54.840 -0.088 0.000 1.202 130 L CB -1.332 40.699 42.059 -0.047 0.000 1.583 130 L HN 0.200 nan 8.230 nan 0.000 0.456 131 N N 2.438 120.917 118.700 -0.368 0.000 2.513 131 N HA 0.214 4.945 4.740 -0.015 0.000 0.268 131 N C -2.270 173.039 175.510 -0.335 0.000 1.180 131 N CA -1.203 51.462 53.050 -0.642 0.000 0.948 131 N CB 0.876 38.382 38.487 -1.634 0.000 1.083 131 N HN 0.062 nan 8.380 nan 0.000 0.455 132 P HA 0.126 nan 4.420 nan 0.000 0.279 132 P C 0.621 177.780 177.300 -0.235 0.000 1.239 132 P CA -0.463 62.461 63.100 -0.293 0.000 0.789 132 P CB 1.074 32.669 31.700 -0.175 0.000 0.933 133 L N 1.936 122.984 121.223 -0.292 0.000 2.201 133 L HA 0.080 4.412 4.340 -0.015 0.000 0.212 133 L C 1.294 178.041 176.870 -0.203 0.000 1.105 133 L CA 1.839 56.562 54.840 -0.194 0.000 0.775 133 L CB -0.682 41.234 42.059 -0.238 0.000 0.913 133 L HN 0.466 nan 8.230 nan 0.000 0.440 134 M N -1.492 117.920 119.600 -0.312 0.000 2.267 134 M HA 0.611 5.083 4.480 -0.015 0.000 0.289 134 M C -0.936 175.332 176.300 -0.054 0.000 1.043 134 M CA -0.083 55.042 55.300 -0.293 0.000 0.928 134 M CB 2.563 34.714 32.600 -0.749 0.000 1.613 134 M HN -0.109 nan 8.290 nan 0.000 0.450 135 A N 3.573 126.446 122.820 0.087 0.000 2.549 135 A HA 1.006 5.317 4.320 -0.015 0.000 0.297 135 A C -2.991 174.602 177.584 0.016 0.000 1.061 135 A CA -1.389 50.716 52.037 0.114 0.000 0.690 135 A CB 1.526 20.541 19.000 0.024 0.000 1.287 135 A HN 0.478 nan 8.150 nan 0.000 0.402 136 P HA 0.483 nan 4.420 nan 0.000 0.272 136 P C -1.246 175.995 177.300 -0.098 0.000 1.230 136 P CA 0.358 63.335 63.100 -0.205 0.000 0.788 136 P CB 0.941 32.511 31.700 -0.217 0.000 0.949 137 D N -1.022 119.317 120.400 -0.102 0.000 2.779 137 D HA 0.338 4.969 4.640 -0.015 0.000 0.331 137 D C 0.685 176.944 176.300 -0.069 0.000 1.331 137 D CA -0.678 53.283 54.000 -0.065 0.000 0.866 137 D CB -0.232 40.544 40.800 -0.041 0.000 1.409 137 D HN 0.172 nan 8.370 nan 0.000 0.486 138 A N -0.268 122.522 122.820 -0.051 0.000 1.933 138 A HA -0.035 4.276 4.320 -0.015 0.000 0.218 138 A C 2.089 179.643 177.584 -0.051 0.000 1.175 138 A CA 2.249 54.258 52.037 -0.047 0.000 0.628 138 A CB -0.812 18.167 19.000 -0.035 0.000 0.814 138 A HN 0.549 nan 8.150 nan 0.000 0.444 139 V N 1.631 121.516 119.914 -0.048 0.000 2.379 139 V HA -0.192 3.920 4.120 -0.015 0.000 0.245 139 V C 2.104 178.159 176.094 -0.065 0.000 1.044 139 V CA 2.623 64.894 62.300 -0.048 0.000 1.036 139 V CB -0.809 30.992 31.823 -0.036 0.000 0.664 139 V HN 0.881 nan 8.190 nan 0.000 0.453 140 N N 0.737 119.389 118.700 -0.080 0.000 2.416 140 N HA 0.123 4.854 4.740 -0.015 0.000 0.177 140 N C 1.460 176.891 175.510 -0.131 0.000 1.036 140 N CA 1.145 54.129 53.050 -0.110 0.000 0.901 140 N CB -0.653 37.760 38.487 -0.124 0.000 0.976 140 N HN 0.659 nan 8.380 nan 0.000 0.444 141 G N 0.358 109.085 108.800 -0.122 0.000 2.283 141 G HA2 -0.303 3.648 3.960 -0.015 0.000 0.280 141 G HA3 -0.303 3.648 3.960 -0.015 0.000 0.280 141 G C -0.174 174.628 174.900 -0.163 0.000 1.029 141 G CA 0.434 45.460 45.100 -0.124 0.000 0.840 141 G HN 0.475 nan 8.290 nan 0.000 0.505 142 I N 0.247 120.681 120.570 -0.226 0.000 2.588 142 I HA 0.054 4.216 4.170 -0.015 0.000 0.283 142 I C 0.947 176.925 176.117 -0.231 0.000 1.119 142 I CA -0.709 60.411 61.300 -0.300 0.000 1.419 142 I CB 0.624 38.263 38.000 -0.601 0.000 1.394 142 I HN 0.095 nan 8.210 nan 0.000 0.562 143 N N 5.258 123.857 118.700 -0.170 0.000 2.423 143 N HA 0.021 4.752 4.740 -0.015 0.000 0.275 143 N C 0.770 176.251 175.510 -0.048 0.000 1.283 143 N CA 0.180 53.169 53.050 -0.103 0.000 0.932 143 N CB 1.119 39.556 38.487 -0.083 0.000 1.185 143 N HN 0.749 nan 8.380 nan 0.000 0.483 144 A N 2.828 125.618 122.820 -0.051 0.000 2.178 144 A HA -0.092 4.219 4.320 -0.015 0.000 0.218 144 A C 1.937 179.538 177.584 0.028 0.000 1.157 144 A CA 1.190 53.221 52.037 -0.010 0.000 0.689 144 A CB -0.083 18.899 19.000 -0.030 0.000 0.787 144 A HN 0.605 nan 8.150 nan 0.000 0.465 145 S N -1.333 114.386 115.700 0.032 0.000 2.539 145 S HA 0.237 4.698 4.470 -0.015 0.000 0.221 145 S C 0.252 174.917 174.600 0.108 0.000 0.987 145 S CA 0.274 58.506 58.200 0.053 0.000 0.929 145 S CB 0.002 63.226 63.200 0.040 0.000 0.832 145 S HN 0.310 nan 8.310 nan 0.000 0.492 146 S N 1.329 117.105 115.700 0.127 0.000 2.317 146 S HA 0.445 4.907 4.470 -0.015 0.000 0.144 146 S C -1.306 173.453 174.600 0.266 0.000 1.660 146 S CA -0.421 57.883 58.200 0.173 0.000 1.273 146 S CB 0.392 63.661 63.200 0.116 0.000 1.330 146 S HN 0.382 nan 8.310 nan 0.000 0.395 147 F N 3.825 123.813 119.950 0.064 0.000 2.946 147 F HA 0.383 4.901 4.527 -0.015 0.000 0.375 147 F C -0.392 175.442 175.800 0.057 0.000 1.320 147 F CA -0.498 57.530 58.000 0.046 0.000 1.181 147 F CB 0.298 39.299 39.000 0.001 0.000 2.051 147 F HN 0.396 nan 8.300 nan 0.000 0.622 148 R N 0.932 121.432 120.500 -0.001 0.000 2.836 148 R HA 0.662 4.993 4.340 -0.015 0.000 0.269 148 R C -1.482 174.828 176.300 0.016 0.000 1.010 148 R CA -0.625 55.475 56.100 -0.000 0.000 0.930 148 R CB 1.457 31.916 30.300 0.266 0.000 1.218 148 R HN 0.210 nan 8.270 nan 0.000 0.473 149 D N 0.162 120.591 120.400 0.048 0.000 3.293 149 D HA -0.066 4.565 4.640 -0.015 0.000 0.252 149 D C -2.438 173.881 176.300 0.033 0.000 1.073 149 D CA 0.296 54.351 54.000 0.091 0.000 0.957 149 D CB -0.834 40.049 40.800 0.139 0.000 0.987 149 D HN 0.508 nan 8.370 nan 0.000 0.422 150 P HA 0.075 nan 4.420 nan 0.000 0.271 150 P C 0.667 178.004 177.300 0.061 0.000 1.216 150 P CA -0.024 63.033 63.100 -0.071 0.000 0.776 150 P CB 0.741 32.309 31.700 -0.219 0.000 0.881 151 T N -0.365 114.268 114.554 0.132 0.000 2.770 151 T HA 0.190 4.531 4.350 -0.015 0.000 0.281 151 T C 0.382 175.242 174.700 0.267 0.000 0.981 151 T CA -0.452 61.795 62.100 0.246 0.000 0.955 151 T CB -0.567 68.525 68.868 0.373 0.000 1.060 151 T HN 0.270 nan 8.240 nan 0.000 0.531 152 T N 1.779 116.541 114.554 0.347 0.000 2.928 152 T HA 0.464 4.805 4.350 -0.015 0.000 0.305 152 T C 0.482 175.501 174.700 0.532 0.000 1.035 152 T CA -0.149 62.185 62.100 0.391 0.000 1.145 152 T CB 0.037 69.148 68.868 0.405 0.000 0.963 152 T HN 0.922 nan 8.240 nan 0.000 0.545 153 A N 3.348 126.474 122.820 0.509 0.000 2.316 153 A HA 0.685 4.996 4.320 -0.015 0.000 0.284 153 A C -0.490 177.620 177.584 0.876 0.000 1.115 153 A CA -0.928 51.466 52.037 0.594 0.000 0.812 153 A CB 0.375 19.717 19.000 0.571 0.000 1.064 153 A HN 0.964 nan 8.150 nan 0.000 0.489 154 W N 1.120 122.847 121.300 0.712 0.000 2.844 154 W HA 0.645 5.296 4.660 -0.015 0.000 0.340 154 W C -1.638 175.150 176.519 0.448 0.000 1.093 154 W CA -1.314 56.379 57.345 0.580 0.000 1.212 154 W CB 0.919 30.624 29.460 0.408 0.000 1.422 154 W HN 0.506 nan 8.180 nan 0.000 0.515 155 L N 3.905 125.214 121.223 0.143 0.000 2.275 155 L HA 0.769 5.101 4.340 -0.015 0.000 0.288 155 L C 0.464 177.399 176.870 0.109 0.000 1.046 155 L CA -0.244 54.350 54.840 -0.409 0.000 0.805 155 L CB 0.785 42.238 42.059 -1.009 0.000 1.193 155 L HN 0.797 nan 8.230 nan 0.000 0.426 156 G N 3.189 112.050 108.800 0.101 0.000 2.580 156 G HA2 0.264 4.215 3.960 -0.015 0.000 0.278 156 G HA3 0.264 4.215 3.960 -0.015 0.000 0.278 156 G C 0.268 175.285 174.900 0.196 0.000 1.212 156 G CA -0.239 45.034 45.100 0.289 0.000 0.939 156 G HN 0.719 nan 8.290 nan 0.000 0.513 157 Q N -0.158 119.652 119.800 0.016 0.000 2.515 157 Q HA -0.052 4.279 4.340 -0.015 0.000 0.212 157 Q C 0.120 176.042 176.000 -0.130 0.000 0.970 157 Q CA 1.097 56.736 55.803 -0.274 0.000 0.941 157 Q CB 0.028 28.421 28.738 -0.575 0.000 0.998 157 Q HN 0.631 nan 8.270 nan 0.000 0.518 158 D N -0.028 120.336 120.400 -0.060 0.000 2.525 158 D HA 0.212 4.843 4.640 -0.015 0.000 0.229 158 D C -0.168 176.106 176.300 -0.045 0.000 1.202 158 D CA -0.625 53.347 54.000 -0.047 0.000 0.828 158 D CB 0.417 41.199 40.800 -0.029 0.000 1.008 158 D HN -0.097 nan 8.370 nan 0.000 0.493 159 K N -0.680 119.684 120.400 -0.060 0.000 3.363 159 K HA -0.254 4.057 4.320 -0.015 0.000 0.313 159 K C -0.238 176.282 176.600 -0.134 0.000 1.259 159 K CA 1.061 57.293 56.287 -0.092 0.000 0.942 159 K CB -1.190 31.283 32.500 -0.045 0.000 1.229 159 K HN 0.332 nan 8.250 nan 0.000 0.440 160 K N -0.224 120.114 120.400 -0.104 0.000 2.156 160 K HA 0.249 4.560 4.320 -0.015 0.000 0.271 160 K C -0.387 176.148 176.600 -0.108 0.000 0.995 160 K CA -0.665 55.579 56.287 -0.072 0.000 0.890 160 K CB 0.678 33.169 32.500 -0.014 0.000 1.073 160 K HN 0.015 nan 8.250 nan 0.000 0.454 161 W N 2.665 123.940 121.300 -0.042 0.000 2.251 161 W HA 0.214 4.866 4.660 -0.014 0.000 0.329 161 W C 0.466 176.931 176.519 -0.090 0.000 1.234 161 W CA -0.472 56.864 57.345 -0.014 0.000 1.228 161 W CB 0.694 30.189 29.460 0.060 0.000 1.135 161 W HN 0.204 nan 8.180 nan 0.000 0.576 162 R N 1.895 122.343 120.500 -0.087 0.000 2.670 162 R HA 0.778 5.109 4.340 -0.015 0.000 0.289 162 R C -1.441 174.454 176.300 -0.675 0.000 0.965 162 R CA -1.279 54.560 56.100 -0.435 0.000 0.899 162 R CB 1.496 31.321 30.300 -0.792 0.000 1.173 162 R HN 0.417 nan 8.270 nan 0.000 0.456 163 V N 3.638 123.359 119.914 -0.322 0.000 2.932 163 V HA 0.591 4.702 4.120 -0.015 0.000 0.307 163 V C -0.839 175.251 176.094 -0.007 0.000 1.147 163 V CA -0.916 61.260 62.300 -0.206 0.000 0.951 163 V CB 2.511 34.175 31.823 -0.265 0.000 1.031 163 V HN 0.741 nan 8.190 nan 0.000 0.426 164 I N 3.357 124.027 120.570 0.167 0.000 2.750 164 I HA 0.790 4.951 4.170 -0.015 0.000 0.308 164 I C -1.147 175.053 176.117 0.139 0.000 1.016 164 I CA -0.857 60.570 61.300 0.211 0.000 1.098 164 I CB 2.041 40.210 38.000 0.282 0.000 1.279 164 I HN 0.438 nan 8.210 nan 0.000 0.454 165 I N 2.474 123.140 120.570 0.159 0.000 2.499 165 I HA 0.501 4.662 4.170 -0.015 0.000 0.288 165 I C 0.520 176.752 176.117 0.191 0.000 1.048 165 I CA -0.209 61.128 61.300 0.062 0.000 1.062 165 I CB 1.934 39.809 38.000 -0.208 0.000 1.238 165 I HN 0.788 nan 8.210 nan 0.000 0.426 166 G N 2.977 111.896 108.800 0.197 0.000 2.365 166 G HA2 0.472 4.424 3.960 -0.015 0.000 0.249 166 G HA3 0.472 4.424 3.960 -0.015 0.000 0.249 166 G C -0.264 174.801 174.900 0.276 0.000 1.288 166 G CA 0.165 45.447 45.100 0.304 0.000 0.887 166 G HN 0.596 nan 8.290 nan 0.000 0.524 167 S N 0.645 116.500 115.700 0.258 0.000 2.672 167 S HA 0.786 5.247 4.470 -0.015 0.000 0.271 167 S C -1.217 173.406 174.600 0.038 0.000 1.171 167 S CA -0.803 57.514 58.200 0.194 0.000 0.817 167 S CB 1.553 64.906 63.200 0.254 0.000 1.150 167 S HN 1.088 nan 8.310 nan 0.000 0.478 168 K N 1.011 121.415 120.400 0.006 0.000 2.542 168 K HA 0.666 4.978 4.320 -0.015 0.000 0.259 168 K C -1.374 175.171 176.600 -0.093 0.000 0.932 168 K CA -0.885 55.357 56.287 -0.075 0.000 0.820 168 K CB 1.076 33.560 32.500 -0.026 0.000 1.345 168 K HN 0.622 nan 8.250 nan 0.000 0.432 169 I N -0.340 120.157 120.570 -0.122 0.000 2.411 169 I HA 0.413 4.574 4.170 -0.015 0.000 0.284 169 I C -0.628 175.453 176.117 -0.060 0.000 1.012 169 I CA -0.916 60.297 61.300 -0.145 0.000 1.119 169 I CB 0.991 38.906 38.000 -0.142 0.000 1.261 169 I HN 0.717 nan 8.210 nan 0.000 0.448 170 H N 6.218 125.263 119.070 -0.043 0.000 2.631 170 H HA -0.139 4.409 4.556 -0.014 0.000 0.322 170 H C 0.593 175.908 175.328 -0.022 0.000 1.035 170 H CA 0.449 56.479 56.048 -0.029 0.000 1.070 170 H CB -0.422 29.319 29.762 -0.034 0.000 1.622 170 H HN 0.829 nan 8.280 nan 0.000 0.373 171 R N -1.490 119.063 120.500 0.088 0.000 4.000 171 R HA -0.229 4.102 4.340 -0.015 0.000 0.348 171 R C 0.676 177.001 176.300 0.042 0.000 1.204 171 R CA 1.451 57.591 56.100 0.066 0.000 0.987 171 R CB -1.153 29.191 30.300 0.073 0.000 1.446 171 R HN 0.736 nan 8.270 nan 0.000 0.555 172 R N 0.421 120.922 120.500 0.002 0.000 2.295 172 R HA 0.448 4.779 4.340 -0.015 0.000 0.324 172 R C 0.033 176.219 176.300 -0.189 0.000 0.968 172 R CA 0.251 56.320 56.100 -0.051 0.000 0.837 172 R CB 1.159 31.428 30.300 -0.052 0.000 1.133 172 R HN 0.116 nan 8.270 nan 0.000 0.450 173 G N 4.289 112.881 108.800 -0.346 0.000 2.395 173 G HA2 0.507 4.458 3.960 -0.015 0.000 0.283 173 G HA3 0.507 4.458 3.960 -0.015 0.000 0.283 173 G C -1.074 172.905 174.900 -1.536 0.000 1.178 173 G CA -0.557 43.965 45.100 -0.962 0.000 0.837 173 G HN 0.471 nan 8.290 nan 0.000 0.518 174 L N -0.279 120.179 121.223 -1.274 0.000 2.469 174 L HA 0.815 5.146 4.340 -0.015 0.000 0.256 174 L C -0.076 176.692 176.870 -0.170 0.000 1.006 174 L CA -1.908 52.417 54.840 -0.858 0.000 0.832 174 L CB 1.515 43.379 42.059 -0.325 0.000 1.421 174 L HN 0.617 nan 8.230 nan 0.000 0.410 175 A N 1.991 124.920 122.820 0.182 0.000 2.736 175 A HA 0.674 4.985 4.320 -0.015 0.000 0.335 175 A C 0.030 177.757 177.584 0.238 0.000 1.446 175 A CA -0.252 52.003 52.037 0.364 0.000 1.028 175 A CB -0.821 18.453 19.000 0.456 0.000 1.154 175 A HN 0.680 nan 8.150 nan 0.000 0.507 176 I N 2.105 122.812 120.570 0.228 0.000 2.662 176 I HA 0.008 4.170 4.170 -0.015 0.000 0.285 176 I C 1.016 177.291 176.117 0.263 0.000 1.161 176 I CA 0.673 62.107 61.300 0.224 0.000 1.415 176 I CB 0.853 39.050 38.000 0.329 0.000 1.385 176 I HN 0.518 nan 8.210 nan 0.000 0.552 177 T N 6.508 121.166 114.554 0.173 0.000 2.771 177 T HA 0.440 4.781 4.350 -0.015 0.000 0.281 177 T C -0.799 173.973 174.700 0.120 0.000 0.982 177 T CA -0.258 61.949 62.100 0.178 0.000 0.978 177 T CB 0.303 69.266 68.868 0.158 0.000 0.930 177 T HN 0.252 nan 8.240 nan 0.000 0.447 178 Y N 2.505 122.858 120.300 0.088 0.000 2.446 178 Y HA 0.543 5.085 4.550 -0.014 0.000 0.338 178 Y C 1.081 177.123 175.900 0.238 0.000 1.055 178 Y CA -0.631 57.567 58.100 0.163 0.000 1.101 178 Y CB 2.103 40.665 38.460 0.169 0.000 1.221 178 Y HN 0.755 nan 8.280 nan 0.000 0.460 179 T N -1.089 113.668 114.554 0.337 0.000 2.912 179 T HA 0.771 5.112 4.350 -0.015 0.000 0.288 179 T C -0.578 174.166 174.700 0.073 0.000 1.030 179 T CA -0.941 61.277 62.100 0.196 0.000 1.020 179 T CB 1.805 70.724 68.868 0.086 0.000 1.056 179 T HN 0.532 nan 8.240 nan 0.000 0.480 180 S N 0.309 115.908 115.700 -0.169 0.000 2.548 180 S HA 0.370 4.831 4.470 -0.015 0.000 0.278 180 S C 0.040 174.523 174.600 -0.195 0.000 1.150 180 S CA -0.818 57.103 58.200 -0.465 0.000 0.907 180 S CB 1.254 63.511 63.200 -1.572 0.000 1.108 180 S HN 0.934 nan 8.310 nan 0.000 0.459 181 K N 2.304 122.631 120.400 -0.122 0.000 2.367 181 K HA 0.186 4.497 4.320 -0.015 0.000 0.194 181 K C 0.076 176.725 176.600 0.082 0.000 1.027 181 K CA 0.657 56.949 56.287 0.008 0.000 1.075 181 K CB 0.062 32.554 32.500 -0.015 0.000 0.845 181 K HN 0.664 nan 8.250 nan 0.000 0.529 182 D N -1.130 119.268 120.400 -0.003 0.000 2.514 182 D HA 0.037 4.669 4.640 -0.015 0.000 0.225 182 D C 0.488 176.809 176.300 0.035 0.000 1.159 182 D CA -0.678 53.346 54.000 0.039 0.000 0.823 182 D CB -0.375 40.414 40.800 -0.017 0.000 1.097 182 D HN 0.057 nan 8.370 nan 0.000 0.519 183 F N 0.311 120.002 119.950 -0.432 0.000 2.840 183 F HA -0.262 4.256 4.527 -0.015 0.000 0.310 183 F C 0.316 175.961 175.800 -0.258 0.000 0.688 183 F CA 0.641 58.301 58.000 -0.566 0.000 1.286 183 F CB -0.853 37.862 39.000 -0.474 0.000 1.612 183 F HN 0.228 nan 8.300 nan 0.000 0.335 184 L N -0.248 120.825 121.223 -0.249 0.000 2.663 184 L HA 0.291 4.623 4.340 -0.015 0.000 0.218 184 L C 0.717 177.534 176.870 -0.088 0.000 1.043 184 L CA 1.055 55.861 54.840 -0.057 0.000 0.876 184 L CB 0.148 42.197 42.059 -0.018 0.000 1.263 184 L HN 0.125 nan 8.230 nan 0.000 0.486 185 K N 0.549 120.813 120.400 -0.227 0.000 2.316 185 K HA 0.228 4.540 4.320 -0.015 0.000 0.267 185 K C -1.798 174.657 176.600 -0.243 0.000 1.025 185 K CA -0.283 55.928 56.287 -0.127 0.000 0.896 185 K CB 0.382 32.834 32.500 -0.081 0.000 1.124 185 K HN 0.018 nan 8.250 nan 0.000 0.451 186 W N 2.834 124.117 121.300 -0.028 0.000 2.520 186 W HA 0.428 5.080 4.660 -0.013 0.000 0.323 186 W C -0.249 176.374 176.519 0.174 0.000 1.062 186 W CA -0.509 56.859 57.345 0.038 0.000 1.215 186 W CB 1.501 30.923 29.460 -0.064 0.000 1.340 186 W HN 0.397 nan 8.180 nan 0.000 0.516 187 E N 2.053 122.502 120.200 0.415 0.000 2.272 187 E HA 0.165 4.506 4.350 -0.015 0.000 0.269 187 E C -0.885 175.709 176.600 -0.010 0.000 0.877 187 E CA -1.288 55.245 56.400 0.221 0.000 0.755 187 E CB 2.486 32.233 29.700 0.079 0.000 1.192 187 E HN 0.301 nan 8.360 nan 0.000 0.422 188 K N 1.685 121.852 120.400 -0.389 0.000 2.412 188 K HA 0.143 4.454 4.320 -0.015 0.000 0.281 188 K C -0.333 176.066 176.600 -0.336 0.000 1.027 188 K CA 0.001 55.787 56.287 -0.836 0.000 0.989 188 K CB 0.609 32.638 32.500 -0.785 0.000 0.935 188 K HN 0.332 nan 8.250 nan 0.000 0.475 189 S N 5.428 120.974 115.700 -0.256 0.000 2.576 189 S HA 0.064 4.525 4.470 -0.015 0.000 0.276 189 S C -1.663 172.874 174.600 -0.105 0.000 1.339 189 S CA -1.316 56.820 58.200 -0.106 0.000 1.039 189 S CB 1.066 64.250 63.200 -0.028 0.000 0.902 189 S HN 0.595 nan 8.310 nan 0.000 0.516 190 P HA -0.050 nan 4.420 nan 0.000 0.215 190 P C -0.063 177.205 177.300 -0.054 0.000 1.153 190 P CA 1.173 64.237 63.100 -0.059 0.000 0.853 190 P CB 0.229 31.908 31.700 -0.035 0.000 0.788 191 E N -0.757 119.431 120.200 -0.020 0.000 2.256 191 E HA 0.331 4.673 4.350 -0.015 0.000 0.267 191 E C -2.431 174.193 176.600 0.040 0.000 0.892 191 E CA -2.614 53.785 56.400 -0.001 0.000 0.775 191 E CB 1.360 31.077 29.700 0.029 0.000 1.207 191 E HN 0.050 nan 8.360 nan 0.000 0.420 192 P HA 0.007 nan 4.420 nan 0.000 0.274 192 P C 0.475 177.896 177.300 0.200 0.000 1.237 192 P CA -0.291 62.881 63.100 0.119 0.000 0.793 192 P CB 0.966 32.727 31.700 0.101 0.000 0.977 193 L N 0.821 122.176 121.223 0.220 0.000 2.131 193 L HA -0.041 4.291 4.340 -0.015 0.000 0.210 193 L C 0.737 177.840 176.870 0.389 0.000 1.092 193 L CA 2.078 57.065 54.840 0.245 0.000 0.759 193 L CB -0.699 41.427 42.059 0.111 0.000 0.903 193 L HN 0.571 nan 8.230 nan 0.000 0.435 194 H N -2.460 116.789 119.070 0.299 0.000 3.037 194 H HA 0.452 4.999 4.556 -0.015 0.000 0.336 194 H C -1.600 173.938 175.328 0.350 0.000 1.323 194 H CA -0.618 55.643 56.048 0.355 0.000 1.159 194 H CB 1.064 31.108 29.762 0.470 0.000 1.882 194 H HN 0.017 nan 8.280 nan 0.000 0.535 195 Y N -0.235 119.838 120.300 -0.378 0.000 2.581 195 Y HA 0.629 5.170 4.550 -0.015 0.000 0.337 195 Y C -1.954 173.780 175.900 -0.276 0.000 1.108 195 Y CA -1.001 56.829 58.100 -0.449 0.000 1.033 195 Y CB 1.728 39.977 38.460 -0.352 0.000 1.318 195 Y HN 0.475 nan 8.280 nan 0.000 0.459 196 D N 2.363 122.756 120.400 -0.012 0.000 2.788 196 D HA 0.159 4.790 4.640 -0.015 0.000 0.247 196 D C -1.483 174.900 176.300 0.138 0.000 1.236 196 D CA -0.404 53.681 54.000 0.141 0.000 0.898 196 D CB 2.248 43.299 40.800 0.419 0.000 1.401 196 D HN 0.641 nan 8.370 nan 0.000 0.549 197 D N 0.416 120.901 120.400 0.141 0.000 2.389 197 D HA 0.318 4.950 4.640 -0.015 0.000 0.247 197 D C 1.465 177.823 176.300 0.097 0.000 1.128 197 D CA 0.649 54.717 54.000 0.112 0.000 0.884 197 D CB 1.642 42.508 40.800 0.111 0.000 1.194 197 D HN 0.763 nan 8.370 nan 0.000 0.441 198 G N 2.106 110.956 108.800 0.083 0.000 2.253 198 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.251 198 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.251 198 G C 0.504 175.464 174.900 0.101 0.000 0.998 198 G CA 0.508 45.656 45.100 0.080 0.000 0.621 198 G HN 0.710 nan 8.290 nan 0.000 0.524 199 S N 0.645 116.432 115.700 0.145 0.000 2.592 199 S HA 0.695 5.157 4.470 -0.015 0.000 0.271 199 S C 1.190 175.908 174.600 0.196 0.000 1.326 199 S CA 0.533 58.857 58.200 0.207 0.000 1.024 199 S CB 1.773 65.203 63.200 0.383 0.000 0.921 199 S HN 1.550 nan 8.310 nan 0.000 0.527 200 G N 1.159 110.086 108.800 0.213 0.000 2.514 200 G HA2 0.385 4.336 3.960 -0.015 0.000 0.245 200 G HA3 0.385 4.336 3.960 -0.015 0.000 0.245 200 G C 0.106 175.141 174.900 0.223 0.000 1.488 200 G CA -0.795 44.413 45.100 0.179 0.000 1.063 200 G HN 0.801 nan 8.290 nan 0.000 0.557 201 M N -0.471 119.251 119.600 0.204 0.000 2.235 201 M HA 0.127 4.598 4.480 -0.015 0.000 0.336 201 M C -1.284 175.290 176.300 0.456 0.000 1.146 201 M CA -0.761 54.685 55.300 0.244 0.000 1.018 201 M CB -0.011 32.713 32.600 0.207 0.000 1.694 201 M HN 0.318 nan 8.290 nan 0.000 0.451 202 W N 5.905 127.291 121.300 0.143 0.000 2.288 202 W HA 0.419 5.070 4.660 -0.015 0.000 0.325 202 W C -0.078 176.529 176.519 0.147 0.000 1.019 202 W CA -0.690 56.743 57.345 0.147 0.000 1.403 202 W CB -0.106 29.440 29.460 0.144 0.000 1.226 202 W HN 0.677 nan 8.180 nan 0.000 0.391 203 E N 0.554 120.942 120.200 0.313 0.000 2.292 203 E HA 0.181 4.523 4.350 -0.015 0.000 0.258 203 E C 0.168 176.851 176.600 0.138 0.000 1.115 203 E CA -0.768 55.767 56.400 0.225 0.000 0.929 203 E CB 1.093 30.932 29.700 0.233 0.000 1.161 203 E HN 0.187 nan 8.360 nan 0.000 0.453 204 C N 2.626 121.995 119.300 0.115 0.000 2.638 204 C HA -0.092 4.359 4.460 -0.015 0.000 0.192 204 C C -1.982 173.066 174.990 0.097 0.000 1.438 204 C CA -0.590 58.480 59.018 0.087 0.000 2.344 204 C CB -2.324 25.430 27.740 0.024 0.000 1.518 204 C HN 0.375 nan 8.230 nan 0.000 0.342 205 P HA 0.404 nan 4.420 nan 0.000 0.274 205 P C -0.439 176.969 177.300 0.180 0.000 1.237 205 P CA 0.414 63.595 63.100 0.134 0.000 0.793 205 P CB 0.960 32.776 31.700 0.194 0.000 0.977 206 D N 0.523 121.030 120.400 0.178 0.000 2.857 206 D HA 0.543 5.174 4.640 -0.015 0.000 0.227 206 D C -2.036 174.386 176.300 0.203 0.000 1.192 206 D CA -0.398 53.769 54.000 0.279 0.000 0.857 206 D CB 1.287 42.324 40.800 0.394 0.000 1.645 206 D HN 0.136 nan 8.370 nan 0.000 0.482 207 F N 4.818 124.782 119.950 0.024 0.000 2.653 207 F HA 0.602 5.120 4.527 -0.015 0.000 0.327 207 F C -1.892 173.789 175.800 -0.198 0.000 1.195 207 F CA -0.719 57.085 58.000 -0.327 0.000 0.993 207 F CB 0.751 39.452 39.000 -0.499 0.000 1.259 207 F HN 0.245 nan 8.300 nan 0.000 0.478 208 F N 5.206 124.720 119.950 -0.726 0.000 2.678 208 F HA 0.858 5.376 4.527 -0.015 0.000 0.308 208 F C -3.255 172.142 175.800 -0.672 0.000 1.118 208 F CA -2.602 55.072 58.000 -0.543 0.000 0.959 208 F CB 1.103 39.965 39.000 -0.230 0.000 1.305 208 F HN 0.123 nan 8.300 nan 0.000 0.443 209 P HA 0.583 nan 4.420 nan 0.000 0.280 209 P C -1.158 176.019 177.300 -0.205 0.000 1.272 209 P CA -0.523 62.148 63.100 -0.716 0.000 0.819 209 P CB 2.189 33.464 31.700 -0.709 0.000 1.122 210 V N -3.634 116.158 119.914 -0.204 0.000 3.012 210 V HA 0.576 4.687 4.120 -0.015 0.000 0.307 210 V C -0.245 175.811 176.094 -0.063 0.000 1.166 210 V CA -0.927 61.344 62.300 -0.049 0.000 0.974 210 V CB 1.032 32.872 31.823 0.028 0.000 1.040 210 V HN 0.610 nan 8.190 nan 0.000 0.428 211 T N 0.919 115.465 114.554 -0.013 0.000 2.918 211 T HA 0.313 4.654 4.350 -0.015 0.000 0.302 211 T C 0.904 175.576 174.700 -0.046 0.000 1.045 211 T CA -0.398 61.694 62.100 -0.012 0.000 1.114 211 T CB 1.316 70.203 68.868 0.032 0.000 0.965 211 T HN 0.834 nan 8.240 nan 0.000 0.540 212 R N 0.595 121.008 120.500 -0.144 0.000 2.115 212 R HA 0.075 4.406 4.340 -0.015 0.000 0.226 212 R C -0.374 175.591 176.300 -0.558 0.000 1.100 212 R CA 0.902 56.763 56.100 -0.398 0.000 0.980 212 R CB -0.115 29.833 30.300 -0.586 0.000 0.875 212 R HN 0.749 nan 8.270 nan 0.000 0.445 213 F N -0.204 119.790 119.950 0.072 0.000 2.610 213 F HA 0.504 5.022 4.527 -0.014 0.000 0.355 213 F C 0.286 176.115 175.800 0.049 0.000 1.140 213 F CA -0.398 57.644 58.000 0.069 0.000 1.037 213 F CB 2.254 41.283 39.000 0.049 0.000 1.287 213 F HN 0.078 nan 8.300 nan 0.000 0.457 214 G N 0.494 109.418 108.800 0.207 0.000 2.352 214 G HA2 0.229 4.180 3.960 -0.015 0.000 0.303 214 G HA3 0.229 4.180 3.960 -0.015 0.000 0.303 214 G C -0.026 174.865 174.900 -0.016 0.000 1.593 214 G CA -0.298 44.845 45.100 0.072 0.000 0.963 214 G HN 0.595 nan 8.290 nan 0.000 0.685 215 S N -0.048 115.484 115.700 -0.280 0.000 2.524 215 S HA 0.165 4.626 4.470 -0.015 0.000 0.216 215 S C 0.735 175.123 174.600 -0.353 0.000 0.987 215 S CA 0.237 57.976 58.200 -0.767 0.000 0.909 215 S CB -0.019 62.482 63.200 -1.165 0.000 0.781 215 S HN 0.502 nan 8.310 nan 0.000 0.521 216 N N 2.024 120.634 118.700 -0.151 0.000 2.467 216 N HA 0.458 5.189 4.740 -0.015 0.000 0.262 216 N C 0.207 175.744 175.510 0.044 0.000 1.234 216 N CA 0.420 53.437 53.050 -0.056 0.000 0.952 216 N CB 0.890 39.361 38.487 -0.027 0.000 1.158 216 N HN 0.443 nan 8.380 nan 0.000 0.463 217 G N -0.588 108.271 108.800 0.098 0.000 2.448 217 G HA2 0.453 4.404 3.960 -0.015 0.000 0.285 217 G HA3 0.453 4.404 3.960 -0.015 0.000 0.285 217 G C -0.595 174.453 174.900 0.247 0.000 1.176 217 G CA -0.351 44.868 45.100 0.197 0.000 0.852 217 G HN 0.312 nan 8.290 nan 0.000 0.530 218 V N 1.776 121.721 119.914 0.051 0.000 2.448 218 V HA 0.250 4.361 4.120 -0.015 0.000 0.295 218 V C 0.379 176.059 176.094 -0.690 0.000 1.025 218 V CA -1.006 61.166 62.300 -0.214 0.000 0.859 218 V CB 1.586 33.314 31.823 -0.158 0.000 0.988 218 V HN 0.821 nan 8.190 nan 0.000 0.431 219 E N 2.366 121.851 120.200 -1.192 0.000 2.534 219 E HA -0.052 4.289 4.350 -0.015 0.000 0.264 219 E C 1.013 177.309 176.600 -0.507 0.000 0.981 219 E CA 0.450 56.085 56.400 -1.275 0.000 0.948 219 E CB 1.206 30.448 29.700 -0.762 0.000 0.934 219 E HN 0.787 nan 8.360 nan 0.000 0.459 220 T N 2.506 116.907 114.554 -0.255 0.000 2.929 220 T HA -0.077 4.265 4.350 -0.015 0.000 0.271 220 T C 1.421 176.160 174.700 0.064 0.000 1.085 220 T CA 1.455 63.552 62.100 -0.005 0.000 1.125 220 T CB 0.117 69.109 68.868 0.206 0.000 0.874 220 T HN 0.281 nan 8.240 nan 0.000 0.494 221 S N 0.601 116.312 115.700 0.017 0.000 2.511 221 S HA 0.206 4.668 4.470 -0.015 0.000 0.214 221 S C 0.981 175.369 174.600 -0.353 0.000 0.997 221 S CA -0.338 57.875 58.200 0.021 0.000 0.908 221 S CB 0.196 63.412 63.200 0.027 0.000 0.803 221 S HN 0.406 nan 8.310 nan 0.000 0.504 222 S N 0.959 116.430 115.700 -0.381 0.000 2.558 222 S HA 0.104 4.566 4.470 -0.015 0.000 0.293 222 S C 0.522 174.863 174.600 -0.431 0.000 1.292 222 S CA 0.011 57.906 58.200 -0.507 0.000 1.063 222 S CB -0.016 63.014 63.200 -0.283 0.000 0.831 222 S HN 0.340 nan 8.310 nan 0.000 0.499 223 F N 3.014 123.015 119.950 0.085 0.000 2.490 223 F HA 0.395 4.914 4.527 -0.014 0.000 0.280 223 F C 1.836 177.675 175.800 0.065 0.000 1.030 223 F CA -0.104 57.956 58.000 0.099 0.000 1.367 223 F CB -1.103 37.952 39.000 0.092 0.000 1.131 223 F HN 0.646 nan 8.300 nan 0.000 0.632 224 G N 0.272 109.223 108.800 0.253 0.000 2.624 224 G HA2 0.291 4.242 3.960 -0.015 0.000 0.217 224 G HA3 0.291 4.242 3.960 -0.015 0.000 0.217 224 G C -0.692 174.247 174.900 0.065 0.000 1.506 224 G CA -0.507 44.683 45.100 0.150 0.000 1.072 224 G HN 0.165 nan 8.290 nan 0.000 0.568 225 E N 0.860 121.091 120.200 0.051 0.000 2.331 225 E HA 0.272 4.614 4.350 -0.015 0.000 0.272 225 E C -2.311 174.331 176.600 0.070 0.000 1.036 225 E CA -1.441 54.999 56.400 0.067 0.000 0.864 225 E CB 1.356 31.086 29.700 0.050 0.000 1.035 225 E HN 0.100 nan 8.360 nan 0.000 0.408 226 P HA 0.037 nan 4.420 nan 0.000 0.282 226 P C -1.299 176.033 177.300 0.053 0.000 1.274 226 P CA -0.163 62.976 63.100 0.065 0.000 0.770 226 P CB 0.311 32.048 31.700 0.062 0.000 0.867 227 N N 2.337 121.068 118.700 0.053 0.000 2.417 227 N HA 0.461 5.193 4.740 -0.015 0.000 0.300 227 N C -0.783 174.767 175.510 0.067 0.000 1.102 227 N CA -0.731 52.355 53.050 0.061 0.000 0.886 227 N CB 2.536 41.058 38.487 0.058 0.000 1.203 227 N HN 0.386 nan 8.380 nan 0.000 0.496 228 E N 2.054 122.298 120.200 0.073 0.000 2.683 228 E HA 0.095 4.436 4.350 -0.015 0.000 0.339 228 E C -1.725 174.917 176.600 0.070 0.000 0.921 228 E CA -0.445 56.000 56.400 0.076 0.000 0.786 228 E CB 1.584 31.320 29.700 0.060 0.000 1.363 228 E HN 0.696 nan 8.360 nan 0.000 0.401 229 I N 5.999 126.614 120.570 0.076 0.000 2.452 229 I HA 0.252 4.414 4.170 -0.015 0.000 0.287 229 I C -0.851 175.272 176.117 0.009 0.000 1.079 229 I CA -0.155 61.175 61.300 0.051 0.000 1.387 229 I CB 0.191 38.224 38.000 0.055 0.000 1.404 229 I HN 0.526 nan 8.210 nan 0.000 0.522 230 L N 7.807 129.042 121.223 0.020 0.000 2.387 230 L HA 0.576 4.907 4.340 -0.015 0.000 0.266 230 L C -0.129 176.733 176.870 -0.014 0.000 1.059 230 L CA -0.943 53.886 54.840 -0.018 0.000 0.801 230 L CB 1.235 43.284 42.059 -0.016 0.000 1.223 230 L HN 0.525 nan 8.230 nan 0.000 0.456 231 K N 0.615 120.969 120.400 -0.077 0.000 2.469 231 K HA 0.465 4.776 4.320 -0.015 0.000 0.254 231 K C -1.264 175.241 176.600 -0.158 0.000 0.939 231 K CA -0.763 55.505 56.287 -0.032 0.000 0.812 231 K CB 2.135 34.616 32.500 -0.031 0.000 1.301 231 K HN 0.507 nan 8.250 nan 0.000 0.433 232 H N 0.491 119.546 119.070 -0.024 0.000 2.492 232 H HA 0.425 4.972 4.556 -0.015 0.000 0.345 232 H C -0.678 174.492 175.328 -0.263 0.000 1.136 232 H CA -0.699 55.218 56.048 -0.220 0.000 1.202 232 H CB 2.018 31.674 29.762 -0.176 0.000 1.524 232 H HN 0.091 nan 8.280 nan 0.000 0.506 233 V N 4.540 124.073 119.914 -0.634 0.000 2.448 233 V HA 0.139 4.251 4.120 -0.015 0.000 0.295 233 V C -0.315 175.231 176.094 -0.912 0.000 1.025 233 V CA -0.760 61.102 62.300 -0.731 0.000 0.859 233 V CB 1.911 33.140 31.823 -0.990 0.000 0.988 233 V HN 0.387 nan 8.190 nan 0.000 0.431 234 L N 5.747 126.525 121.223 -0.741 0.000 2.298 234 L HA 0.598 4.929 4.340 -0.015 0.000 0.284 234 L C -0.273 176.392 176.870 -0.341 0.000 1.013 234 L CA 0.059 54.559 54.840 -0.568 0.000 0.824 234 L CB 1.025 42.578 42.059 -0.844 0.000 1.221 234 L HN 0.602 nan 8.230 nan 0.000 0.418 235 K N 7.147 127.417 120.400 -0.217 0.000 2.182 235 K HA 0.567 4.878 4.320 -0.015 0.000 0.262 235 K C -1.213 175.302 176.600 -0.142 0.000 0.957 235 K CA -0.580 55.630 56.287 -0.129 0.000 0.842 235 K CB 1.298 33.818 32.500 0.033 0.000 1.099 235 K HN 0.810 nan 8.250 nan 0.000 0.438 236 I N -0.586 119.859 120.570 -0.207 0.000 2.828 236 I HA 0.387 4.548 4.170 -0.015 0.000 0.302 236 I C -0.627 175.428 176.117 -0.104 0.000 1.101 236 I CA -0.818 60.342 61.300 -0.233 0.000 1.031 236 I CB 2.344 39.950 38.000 -0.656 0.000 1.231 236 I HN 0.263 nan 8.210 nan 0.000 0.427 237 S N 4.872 120.529 115.700 -0.071 0.000 2.434 237 S HA 0.438 4.900 4.470 -0.015 0.000 0.318 237 S C -0.363 174.340 174.600 0.172 0.000 1.062 237 S CA -0.401 57.747 58.200 -0.087 0.000 1.116 237 S CB 0.454 63.370 63.200 -0.474 0.000 0.977 237 S HN 0.431 nan 8.310 nan 0.000 0.480 238 L N 4.067 125.476 121.223 0.310 0.000 2.407 238 L HA 0.296 4.628 4.340 -0.015 0.000 0.282 238 L C 1.332 178.410 176.870 0.346 0.000 1.110 238 L CA 0.027 55.066 54.840 0.332 0.000 0.863 238 L CB 0.213 42.483 42.059 0.352 0.000 1.207 238 L HN 0.770 nan 8.230 nan 0.000 0.454 239 A N 3.050 126.059 122.820 0.314 0.000 1.917 239 A HA -0.213 4.099 4.320 -0.015 0.000 0.219 239 A C 1.790 179.437 177.584 0.106 0.000 1.182 239 A CA 1.995 54.170 52.037 0.231 0.000 0.633 239 A CB -0.411 18.713 19.000 0.207 0.000 0.819 239 A HN 0.782 nan 8.150 nan 0.000 0.448 240 D N -0.530 119.942 120.400 0.120 0.000 2.084 240 D HA -0.127 4.504 4.640 -0.015 0.000 0.194 240 D C 2.292 178.605 176.300 0.022 0.000 0.990 240 D CA 2.369 56.410 54.000 0.068 0.000 0.826 240 D CB -0.931 39.923 40.800 0.090 0.000 0.971 240 D HN 0.623 nan 8.370 nan 0.000 0.453 241 T N -1.696 112.893 114.554 0.058 0.000 3.055 241 T HA -0.052 4.289 4.350 -0.015 0.000 0.265 241 T C 0.807 175.274 174.700 -0.389 0.000 1.111 241 T CA 0.274 62.364 62.100 -0.017 0.000 1.118 241 T CB -0.044 68.978 68.868 0.257 0.000 0.909 241 T HN -0.013 nan 8.240 nan 0.000 0.501 242 K N 1.727 121.974 120.400 -0.256 0.000 3.096 242 K HA -0.141 4.171 4.320 -0.015 0.000 0.266 242 K C -0.816 175.524 176.600 -0.433 0.000 1.043 242 K CA 0.741 56.746 56.287 -0.470 0.000 0.758 242 K CB -1.981 30.176 32.500 -0.572 0.000 1.260 242 K HN 0.699 nan 8.250 nan 0.000 0.481 243 H N -0.107 119.112 119.070 0.247 0.000 2.865 243 H HA 0.382 4.929 4.556 -0.014 0.000 0.372 243 H C -0.436 174.876 175.328 -0.027 0.000 1.173 243 H CA -0.924 55.142 56.048 0.030 0.000 1.147 243 H CB 1.613 31.166 29.762 -0.348 0.000 1.805 243 H HN -0.071 nan 8.280 nan 0.000 0.553 244 D N 1.289 121.644 120.400 -0.075 0.000 2.232 244 D HA 0.282 4.913 4.640 -0.015 0.000 0.242 244 D C -0.500 175.528 176.300 -0.454 0.000 1.093 244 D CA 0.007 53.913 54.000 -0.158 0.000 0.845 244 D CB 0.801 41.607 40.800 0.011 0.000 1.124 244 D HN 0.251 nan 8.370 nan 0.000 0.467 245 Y N 1.038 121.227 120.300 -0.186 0.000 2.524 245 Y HA 0.513 5.055 4.550 -0.015 0.000 0.344 245 Y C -0.237 175.465 175.900 -0.330 0.000 1.012 245 Y CA -1.260 56.669 58.100 -0.285 0.000 1.068 245 Y CB 1.355 39.686 38.460 -0.217 0.000 1.249 245 Y HN 0.330 nan 8.280 nan 0.000 0.468 246 Y N -1.603 118.544 120.300 -0.256 0.000 2.581 246 Y HA 0.884 5.425 4.550 -0.015 0.000 0.345 246 Y C -0.872 174.869 175.900 -0.265 0.000 1.036 246 Y CA -1.417 56.487 58.100 -0.326 0.000 1.042 246 Y CB 1.575 39.767 38.460 -0.446 0.000 1.289 246 Y HN 0.566 nan 8.280 nan 0.000 0.471 247 T N 0.195 114.642 114.554 -0.179 0.000 2.900 247 T HA 0.736 5.078 4.350 -0.015 0.000 0.295 247 T C -0.983 173.565 174.700 -0.253 0.000 1.044 247 T CA -0.669 61.178 62.100 -0.422 0.000 0.995 247 T CB 1.536 70.234 68.868 -0.283 0.000 1.072 247 T HN 0.683 nan 8.240 nan 0.000 0.473 248 I N 1.883 122.097 120.570 -0.594 0.000 2.385 248 I HA 0.729 4.891 4.170 -0.015 0.000 0.294 248 I C 0.962 177.048 176.117 -0.051 0.000 0.988 248 I CA 0.079 61.267 61.300 -0.186 0.000 1.265 248 I CB 1.376 39.305 38.000 -0.118 0.000 1.388 248 I HN 1.117 nan 8.210 nan 0.000 0.480 249 G N 2.988 111.880 108.800 0.152 0.000 2.570 249 G HA2 0.598 4.549 3.960 -0.015 0.000 0.310 249 G HA3 0.598 4.549 3.960 -0.015 0.000 0.310 249 G C -1.166 173.790 174.900 0.093 0.000 1.266 249 G CA -0.398 44.676 45.100 -0.042 0.000 0.825 249 G HN 0.535 nan 8.290 nan 0.000 0.483 250 T N -2.519 112.004 114.554 -0.053 0.000 2.918 250 T HA 0.584 4.925 4.350 -0.015 0.000 0.286 250 T C -1.350 173.485 174.700 0.226 0.000 1.026 250 T CA -0.608 61.575 62.100 0.137 0.000 1.031 250 T CB 2.183 71.100 68.868 0.082 0.000 1.046 250 T HN 0.865 nan 8.240 nan 0.000 0.479 251 Y N 2.101 122.494 120.300 0.155 0.000 2.593 251 Y HA 0.365 4.906 4.550 -0.014 0.000 0.331 251 Y C -0.336 175.627 175.900 0.106 0.000 0.986 251 Y CA -2.091 56.086 58.100 0.127 0.000 1.262 251 Y CB 0.185 38.531 38.460 -0.191 0.000 1.098 251 Y HN 0.783 nan 8.280 nan 0.000 0.506 252 D N 5.111 125.550 120.400 0.065 0.000 2.346 252 D HA 0.058 4.689 4.640 -0.015 0.000 0.267 252 D C 0.785 176.932 176.300 -0.255 0.000 1.320 252 D CA 0.306 54.266 54.000 -0.066 0.000 0.951 252 D CB 0.661 41.473 40.800 0.021 0.000 1.079 252 D HN 0.736 nan 8.370 nan 0.000 0.509 253 R N 2.343 122.599 120.500 -0.406 0.000 2.236 253 R HA -0.012 4.319 4.340 -0.015 0.000 0.208 253 R C 1.881 178.095 176.300 -0.143 0.000 1.036 253 R CA 0.284 56.124 56.100 -0.433 0.000 1.001 253 R CB 0.229 30.318 30.300 -0.352 0.000 0.896 253 R HN 0.300 nan 8.270 nan 0.000 0.464 254 V N 1.188 121.049 119.914 -0.088 0.000 2.221 254 V HA -0.220 3.892 4.120 -0.015 0.000 0.242 254 V C 1.976 178.073 176.094 0.004 0.000 1.041 254 V CA 1.620 63.901 62.300 -0.032 0.000 0.995 254 V CB -0.321 31.488 31.823 -0.023 0.000 0.635 254 V HN 0.192 nan 8.190 nan 0.000 0.448 255 K N -0.724 119.689 120.400 0.021 0.000 2.362 255 K HA -0.126 4.186 4.320 -0.015 0.000 0.200 255 K C 0.687 177.347 176.600 0.100 0.000 1.046 255 K CA 0.873 57.194 56.287 0.057 0.000 0.952 255 K CB -0.145 32.395 32.500 0.067 0.000 0.753 255 K HN 0.486 nan 8.250 nan 0.000 0.466 256 D N 0.575 121.042 120.400 0.111 0.000 2.723 256 D HA -0.163 4.468 4.640 -0.015 0.000 0.236 256 D C -0.904 175.591 176.300 0.326 0.000 1.138 256 D CA 1.067 55.216 54.000 0.248 0.000 0.676 256 D CB -0.620 40.318 40.800 0.230 0.000 1.069 256 D HN 0.166 nan 8.370 nan 0.000 0.430 257 K N -0.398 120.180 120.400 0.296 0.000 2.258 257 K HA 0.567 4.879 4.320 -0.015 0.000 0.236 257 K C -0.255 176.594 176.600 0.414 0.000 1.008 257 K CA -0.918 55.554 56.287 0.309 0.000 0.869 257 K CB 1.192 33.826 32.500 0.224 0.000 1.171 257 K HN 0.052 nan 8.250 nan 0.000 0.447 258 F N 1.343 121.412 119.950 0.199 0.000 2.444 258 F HA 0.333 4.851 4.527 -0.014 0.000 0.342 258 F C -0.978 174.883 175.800 0.101 0.000 1.121 258 F CA -0.791 57.297 58.000 0.147 0.000 0.997 258 F CB 1.107 40.117 39.000 0.017 0.000 1.130 258 F HN 0.025 nan 8.300 nan 0.000 0.454 259 V N 8.218 127.739 119.914 -0.656 0.000 2.313 259 V HA 0.351 4.462 4.120 -0.015 0.000 0.278 259 V C -2.217 173.362 176.094 -0.859 0.000 1.017 259 V CA -1.950 60.032 62.300 -0.532 0.000 0.823 259 V CB 0.965 32.671 31.823 -0.194 0.000 1.010 259 V HN 0.637 nan 8.190 nan 0.000 0.443 260 P HA 0.137 nan 4.420 nan 0.000 0.268 260 P C -0.340 176.890 177.300 -0.118 0.000 1.204 260 P CA -0.252 62.587 63.100 -0.436 0.000 0.768 260 P CB 0.453 32.059 31.700 -0.157 0.000 0.842 261 D N 1.610 122.035 120.400 0.042 0.000 2.478 261 D HA -0.063 4.568 4.640 -0.015 0.000 0.234 261 D C 0.704 177.123 176.300 0.198 0.000 1.154 261 D CA 0.594 54.701 54.000 0.178 0.000 0.874 261 D CB -0.023 40.988 40.800 0.352 0.000 1.198 261 D HN 0.255 nan 8.370 nan 0.000 0.455 262 N N 0.772 119.527 118.700 0.091 0.000 2.411 262 N HA 0.157 4.888 4.740 -0.015 0.000 0.261 262 N C 0.755 176.254 175.510 -0.018 0.000 1.248 262 N CA 1.146 54.220 53.050 0.040 0.000 0.885 262 N CB 0.286 38.784 38.487 0.017 0.000 1.062 262 N HN 0.573 nan 8.380 nan 0.000 0.471 263 G N 2.043 110.798 108.800 -0.074 0.000 2.135 263 G HA2 -0.159 3.792 3.960 -0.015 0.000 0.183 263 G HA3 -0.159 3.792 3.960 -0.015 0.000 0.183 263 G C -0.437 174.151 174.900 -0.520 0.000 1.004 263 G CA -0.362 44.581 45.100 -0.262 0.000 0.677 263 G HN 0.502 nan 8.290 nan 0.000 0.512 264 F N -0.610 119.343 119.950 0.006 0.000 2.601 264 F HA 0.721 5.239 4.527 -0.015 0.000 0.309 264 F C 0.037 175.844 175.800 0.012 0.000 1.089 264 F CA -1.012 56.990 58.000 0.005 0.000 0.940 264 F CB 2.418 41.422 39.000 0.006 0.000 1.273 264 F HN 0.028 nan 8.300 nan 0.000 0.450 265 K N 2.166 122.707 120.400 0.235 0.000 2.482 265 K HA 0.390 4.701 4.320 -0.015 0.000 0.251 265 K C 0.185 176.866 176.600 0.135 0.000 0.936 265 K CA -0.743 55.642 56.287 0.164 0.000 0.791 265 K CB 1.977 34.540 32.500 0.105 0.000 1.213 265 K HN 0.707 nan 8.250 nan 0.000 0.428 266 M N 2.147 121.847 119.600 0.166 0.000 2.279 266 M HA -0.065 4.406 4.480 -0.015 0.000 0.264 266 M C -0.063 176.237 176.300 0.001 0.000 1.062 266 M CA 1.553 56.910 55.300 0.095 0.000 1.099 266 M CB -0.166 32.582 32.600 0.247 0.000 1.394 266 M HN 0.612 nan 8.290 nan 0.000 0.426 267 D N -0.254 120.185 120.400 0.065 0.000 2.316 267 D HA 0.427 5.059 4.640 -0.015 0.000 0.245 267 D C 1.175 177.392 176.300 -0.139 0.000 1.171 267 D CA 1.070 55.065 54.000 -0.008 0.000 0.856 267 D CB 0.267 41.129 40.800 0.104 0.000 1.090 267 D HN 0.436 nan 8.370 nan 0.000 0.476 268 G N 3.577 112.133 108.800 -0.407 0.000 4.236 268 G HA2 -0.400 3.551 3.960 -0.015 0.000 0.222 268 G HA3 -0.400 3.551 3.960 -0.015 0.000 0.222 268 G C 1.125 175.893 174.900 -0.221 0.000 1.354 268 G CA 0.853 45.713 45.100 -0.400 0.000 0.966 268 G HN 0.871 nan 8.290 nan 0.000 0.624 269 T N 0.509 115.022 114.554 -0.068 0.000 3.496 269 T HA 0.611 4.953 4.350 -0.015 0.000 0.253 269 T C 0.767 175.514 174.700 0.079 0.000 1.134 269 T CA 1.430 63.549 62.100 0.032 0.000 0.993 269 T CB -0.003 68.890 68.868 0.040 0.000 1.018 269 T HN 1.654 nan 8.240 nan 0.000 0.571 270 A N 1.884 124.741 122.820 0.063 0.000 2.294 270 A HA 0.755 5.066 4.320 -0.015 0.000 0.330 270 A C -2.585 175.086 177.584 0.145 0.000 1.133 270 A CA -2.268 49.838 52.037 0.115 0.000 0.836 270 A CB 0.487 19.490 19.000 0.005 0.000 1.190 270 A HN 0.205 nan 8.150 nan 0.000 0.492 271 P HA 0.305 nan 4.420 nan 0.000 0.271 271 P C -0.615 176.423 177.300 -0.437 0.000 1.218 271 P CA -0.000 63.002 63.100 -0.163 0.000 0.780 271 P CB 0.478 31.953 31.700 -0.375 0.000 0.901 272 R N 1.570 121.811 120.500 -0.432 0.000 2.598 272 R HA 0.296 4.627 4.340 -0.015 0.000 0.279 272 R C 0.787 176.936 176.300 -0.251 0.000 0.984 272 R CA -0.525 55.173 56.100 -0.671 0.000 0.999 272 R CB 0.356 29.909 30.300 -1.245 0.000 1.114 272 R HN 0.440 nan 8.270 nan 0.000 0.493 273 Y N 0.149 120.416 120.300 -0.055 0.000 2.128 273 Y HA -0.158 4.383 4.550 -0.015 0.000 0.284 273 Y C 0.895 176.573 175.900 -0.370 0.000 1.154 273 Y CA 1.303 59.343 58.100 -0.100 0.000 1.149 273 Y CB 0.100 38.474 38.460 -0.144 0.000 0.976 273 Y HN 0.463 nan 8.280 nan 0.000 0.505 274 D N -2.156 117.990 120.400 -0.424 0.000 2.896 274 D HA 0.108 4.739 4.640 -0.015 0.000 0.241 274 D C -1.070 174.898 176.300 -0.554 0.000 1.188 274 D CA -0.604 53.088 54.000 -0.513 0.000 0.879 274 D CB 0.916 41.219 40.800 -0.829 0.000 1.553 274 D HN 0.041 nan 8.370 nan 0.000 0.515 275 Y N 1.450 121.576 120.300 -0.291 0.000 2.495 275 Y HA 0.315 4.857 4.550 -0.014 0.000 0.293 275 Y C 1.428 177.074 175.900 -0.422 0.000 1.186 275 Y CA -0.108 57.805 58.100 -0.311 0.000 1.266 275 Y CB 1.125 39.450 38.460 -0.225 0.000 1.101 275 Y HN 0.413 nan 8.280 nan 0.000 0.517 276 G N -0.193 108.309 108.800 -0.497 0.000 3.356 276 G HA2 0.236 4.187 3.960 -0.015 0.000 0.178 276 G HA3 0.236 4.187 3.960 -0.015 0.000 0.178 276 G C -0.953 173.382 174.900 -0.943 0.000 1.175 276 G CA -0.719 43.661 45.100 -1.200 0.000 0.840 276 G HN -0.085 nan 8.290 nan 0.000 0.658 277 K N 0.153 120.124 120.400 -0.716 0.000 2.206 277 K HA 0.498 4.810 4.320 -0.015 0.000 0.268 277 K C -1.981 174.558 176.600 -0.103 0.000 1.111 277 K CA -0.420 55.683 56.287 -0.307 0.000 0.955 277 K CB -0.354 32.046 32.500 -0.167 0.000 1.406 277 K HN 0.384 nan 8.250 nan 0.000 0.427 278 Y N 3.614 123.793 120.300 -0.201 0.000 2.358 278 Y HA 0.389 4.931 4.550 -0.014 0.000 0.324 278 Y C -2.041 173.886 175.900 0.046 0.000 1.123 278 Y CA -0.898 57.143 58.100 -0.098 0.000 1.067 278 Y CB 1.021 39.423 38.460 -0.097 0.000 1.230 278 Y HN 0.546 nan 8.280 nan 0.000 0.429 279 Y N 3.444 123.523 120.300 -0.368 0.000 2.625 279 Y HA 0.570 5.112 4.550 -0.014 0.000 0.338 279 Y C 0.175 176.093 175.900 0.029 0.000 1.123 279 Y CA -0.570 57.446 58.100 -0.140 0.000 1.046 279 Y CB 2.154 40.488 38.460 -0.211 0.000 1.299 279 Y HN 0.848 nan 8.280 nan 0.000 0.464 280 A N 1.708 124.233 122.820 -0.492 0.000 2.783 280 A HA -0.192 4.119 4.320 -0.015 0.000 0.292 280 A C 0.221 177.785 177.584 -0.034 0.000 1.495 280 A CA 1.066 52.989 52.037 -0.190 0.000 0.787 280 A CB -2.286 16.801 19.000 0.145 0.000 1.017 280 A HN 0.644 nan 8.150 nan 0.000 0.516 281 S N -0.481 115.213 115.700 -0.010 0.000 2.558 281 S HA 0.391 4.852 4.470 -0.015 0.000 0.291 281 S C 0.270 174.994 174.600 0.206 0.000 1.306 281 S CA 0.919 59.212 58.200 0.154 0.000 1.056 281 S CB 0.704 64.183 63.200 0.465 0.000 0.836 281 S HN 0.701 nan 8.310 nan 0.000 0.504 282 K N 1.276 121.813 120.400 0.228 0.000 2.543 282 K HA 0.365 4.677 4.320 -0.015 0.000 0.255 282 K C -0.837 175.922 176.600 0.266 0.000 0.934 282 K CA -0.548 55.888 56.287 0.248 0.000 0.810 282 K CB 1.439 34.064 32.500 0.209 0.000 1.315 282 K HN 0.701 nan 8.250 nan 0.000 0.433 283 T N 0.067 114.743 114.554 0.204 0.000 2.945 283 T HA 0.737 5.079 4.350 -0.015 0.000 0.286 283 T C -0.310 174.563 174.700 0.289 0.000 1.025 283 T CA -0.724 61.426 62.100 0.084 0.000 1.039 283 T CB 0.632 69.274 68.868 -0.377 0.000 1.068 283 T HN 0.438 nan 8.240 nan 0.000 0.497 284 F N -0.225 119.783 119.950 0.096 0.000 2.629 284 F HA 0.789 5.308 4.527 -0.014 0.000 0.316 284 F C -1.513 174.399 175.800 0.188 0.000 1.081 284 F CA -2.130 55.982 58.000 0.187 0.000 0.954 284 F CB 1.408 40.576 39.000 0.280 0.000 1.337 284 F HN 0.586 nan 8.300 nan 0.000 0.474 285 F N 2.896 122.895 119.950 0.083 0.000 2.390 285 F HA 0.333 4.852 4.527 -0.015 0.000 0.361 285 F C -0.120 175.688 175.800 0.014 0.000 1.124 285 F CA -0.836 57.136 58.000 -0.046 0.000 1.149 285 F CB 0.369 39.404 39.000 0.059 0.000 1.160 285 F HN 0.601 nan 8.300 nan 0.000 0.501 286 D N 3.806 123.764 120.400 -0.735 0.000 2.453 286 D HA 0.075 4.707 4.640 -0.015 0.000 0.223 286 D C 1.107 176.952 176.300 -0.759 0.000 1.183 286 D CA 0.203 53.926 54.000 -0.461 0.000 0.933 286 D CB 0.668 41.291 40.800 -0.297 0.000 1.038 286 D HN 0.545 nan 8.370 nan 0.000 0.513 287 S N 2.354 117.657 115.700 -0.661 0.000 2.419 287 S HA -0.184 4.277 4.470 -0.015 0.000 0.233 287 S C 2.065 176.532 174.600 -0.221 0.000 1.016 287 S CA 0.611 58.516 58.200 -0.491 0.000 0.974 287 S CB -0.175 62.990 63.200 -0.058 0.000 0.786 287 S HN 0.422 nan 8.310 nan 0.000 0.492 288 A N 1.614 124.340 122.820 -0.156 0.000 1.933 288 A HA 0.050 4.361 4.320 -0.015 0.000 0.218 288 A C 2.080 179.615 177.584 -0.082 0.000 1.175 288 A CA 1.606 53.588 52.037 -0.092 0.000 0.628 288 A CB -0.308 18.645 19.000 -0.077 0.000 0.814 288 A HN 0.473 nan 8.150 nan 0.000 0.444 289 K N -1.775 118.555 120.400 -0.117 0.000 2.447 289 K HA 0.218 4.529 4.320 -0.015 0.000 0.205 289 K C -0.273 176.249 176.600 -0.131 0.000 1.059 289 K CA 0.019 56.246 56.287 -0.100 0.000 1.065 289 K CB 0.273 32.731 32.500 -0.070 0.000 0.885 289 K HN 0.447 nan 8.250 nan 0.000 0.545 290 N N 1.951 120.533 118.700 -0.198 0.000 2.705 290 N HA -0.243 4.488 4.740 -0.015 0.000 0.255 290 N C -1.297 174.170 175.510 -0.072 0.000 1.008 290 N CA 1.014 53.997 53.050 -0.111 0.000 0.742 290 N CB -0.638 37.871 38.487 0.037 0.000 0.906 290 N HN 0.371 nan 8.380 nan 0.000 0.541 291 R N -1.241 119.142 120.500 -0.193 0.000 2.771 291 R HA 0.601 4.932 4.340 -0.015 0.000 0.274 291 R C -0.749 175.441 176.300 -0.184 0.000 0.987 291 R CA -1.138 54.885 56.100 -0.128 0.000 0.908 291 R CB 1.719 31.931 30.300 -0.147 0.000 1.213 291 R HN 0.116 nan 8.270 nan 0.000 0.468 292 R N 2.031 122.460 120.500 -0.117 0.000 2.265 292 R HA 0.377 4.709 4.340 -0.015 0.000 0.319 292 R C -1.009 175.097 176.300 -0.324 0.000 1.006 292 R CA -0.520 55.443 56.100 -0.228 0.000 0.880 292 R CB 0.817 30.982 30.300 -0.224 0.000 1.077 292 R HN 0.590 nan 8.270 nan 0.000 0.454 293 I N 4.786 125.049 120.570 -0.513 0.000 2.377 293 I HA 0.255 4.417 4.170 -0.015 0.000 0.293 293 I C -0.829 175.117 176.117 -0.286 0.000 0.987 293 I CA -0.683 60.349 61.300 -0.446 0.000 1.185 293 I CB 1.750 39.405 38.000 -0.575 0.000 1.341 293 I HN 0.489 nan 8.210 nan 0.000 0.455 294 L N 6.683 127.746 121.223 -0.266 0.000 2.287 294 L HA 0.526 4.857 4.340 -0.015 0.000 0.287 294 L C -1.518 175.277 176.870 -0.125 0.000 1.022 294 L CA -0.134 54.602 54.840 -0.173 0.000 0.814 294 L CB 0.659 42.530 42.059 -0.313 0.000 1.217 294 L HN 0.488 nan 8.230 nan 0.000 0.420 295 W N 3.872 125.209 121.300 0.061 0.000 2.438 295 W HA 0.723 5.375 4.660 -0.014 0.000 0.324 295 W C 0.418 176.934 176.519 -0.006 0.000 1.119 295 W CA -0.387 56.984 57.345 0.043 0.000 1.221 295 W CB 2.177 31.646 29.460 0.016 0.000 1.253 295 W HN 0.744 nan 8.180 nan 0.000 0.555 296 G N 1.840 110.780 108.800 0.235 0.000 2.682 296 G HA2 0.404 4.356 3.960 -0.015 0.000 0.300 296 G HA3 0.404 4.356 3.960 -0.015 0.000 0.300 296 G C -2.591 172.246 174.900 -0.104 0.000 1.391 296 G CA -0.841 44.084 45.100 -0.292 0.000 0.990 296 G HN 0.458 nan 8.290 nan 0.000 0.501 297 W N 3.244 124.338 121.300 -0.344 0.000 2.291 297 W HA 0.622 5.271 4.660 -0.017 0.000 0.312 297 W C -0.460 175.976 176.519 -0.137 0.000 1.061 297 W CA -1.031 56.215 57.345 -0.164 0.000 1.296 297 W CB 1.156 30.557 29.460 -0.098 0.000 1.223 297 W HN 0.375 nan 8.180 nan 0.000 0.421 298 T N 7.687 122.119 114.554 -0.203 0.000 2.738 298 T HA 0.112 4.453 4.350 -0.015 0.000 0.298 298 T C 0.566 175.005 174.700 -0.434 0.000 0.962 298 T CA -0.584 61.320 62.100 -0.327 0.000 0.972 298 T CB 0.071 68.887 68.868 -0.086 0.000 0.928 298 T HN 0.546 nan 8.240 nan 0.000 0.474 299 N N 2.556 120.798 118.700 -0.764 0.000 2.374 299 N HA 0.163 4.894 4.740 -0.015 0.000 0.284 299 N C -0.220 175.223 175.510 -0.111 0.000 1.280 299 N CA -0.526 52.272 53.050 -0.420 0.000 0.963 299 N CB 0.414 38.558 38.487 -0.571 0.000 1.141 299 N HN 0.304 nan 8.380 nan 0.000 0.565 300 E N -1.361 118.837 120.200 -0.003 0.000 2.283 300 E HA 0.299 4.640 4.350 -0.015 0.000 0.278 300 E C -0.266 176.363 176.600 0.048 0.000 1.027 300 E CA -0.157 56.279 56.400 0.060 0.000 0.843 300 E CB 0.922 30.625 29.700 0.005 0.000 1.062 300 E HN 0.520 nan 8.360 nan 0.000 0.401 301 S N 0.999 116.798 115.700 0.166 0.000 2.535 301 S HA 0.047 4.508 4.470 -0.015 0.000 0.214 301 S C 0.283 174.860 174.600 -0.038 0.000 0.980 301 S CA 0.010 58.292 58.200 0.138 0.000 0.907 301 S CB 0.101 63.449 63.200 0.246 0.000 0.790 301 S HN 0.585 nan 8.310 nan 0.000 0.510 302 S N 1.842 117.304 115.700 -0.396 0.000 2.655 302 S HA 0.475 4.936 4.470 -0.015 0.000 0.265 302 S C 0.449 174.862 174.600 -0.311 0.000 1.240 302 S CA -0.751 57.079 58.200 -0.617 0.000 0.986 302 S CB 0.749 63.234 63.200 -1.191 0.000 0.985 302 S HN 0.362 nan 8.310 nan 0.000 0.562 303 S N -0.034 115.509 115.700 -0.260 0.000 2.584 303 S HA 0.138 4.599 4.470 -0.015 0.000 0.270 303 S C 1.169 175.682 174.600 -0.145 0.000 1.346 303 S CA -0.594 57.511 58.200 -0.159 0.000 1.018 303 S CB 0.284 63.407 63.200 -0.128 0.000 0.899 303 S HN 0.604 nan 8.310 nan 0.000 0.542 304 V N 1.486 121.348 119.914 -0.086 0.000 2.515 304 V HA -0.134 3.977 4.120 -0.015 0.000 0.250 304 V C 2.717 178.765 176.094 -0.078 0.000 1.058 304 V CA 2.119 64.384 62.300 -0.060 0.000 1.064 304 V CB -1.364 30.438 31.823 -0.035 0.000 0.675 304 V HN 1.036 nan 8.190 nan 0.000 0.461 305 E N 0.367 120.519 120.200 -0.081 0.000 2.049 305 E HA -0.317 4.024 4.350 -0.015 0.000 0.198 305 E C 1.920 178.462 176.600 -0.097 0.000 1.007 305 E CA 1.949 58.303 56.400 -0.077 0.000 0.809 305 E CB -0.110 29.549 29.700 -0.068 0.000 0.749 305 E HN 0.586 nan 8.360 nan 0.000 0.450 306 D N 0.474 120.792 120.400 -0.137 0.000 2.123 306 D HA -0.155 4.476 4.640 -0.015 0.000 0.196 306 D C 1.584 177.755 176.300 -0.216 0.000 0.992 306 D CA 1.143 55.038 54.000 -0.175 0.000 0.833 306 D CB -0.378 40.263 40.800 -0.264 0.000 0.954 306 D HN 0.246 nan 8.370 nan 0.000 0.455 307 D N 0.071 120.334 120.400 -0.229 0.000 2.084 307 D HA -0.131 4.501 4.640 -0.015 0.000 0.194 307 D C 2.373 178.569 176.300 -0.172 0.000 0.990 307 D CA 1.286 55.130 54.000 -0.259 0.000 0.826 307 D CB -0.542 40.179 40.800 -0.132 0.000 0.971 307 D HN 0.264 nan 8.370 nan 0.000 0.453 308 V N -0.443 119.416 119.914 -0.092 0.000 2.515 308 V HA -0.132 3.979 4.120 -0.015 0.000 0.250 308 V C 2.084 178.148 176.094 -0.050 0.000 1.058 308 V CA 1.643 63.912 62.300 -0.052 0.000 1.064 308 V CB -0.357 31.442 31.823 -0.041 0.000 0.675 308 V HN 0.004 nan 8.190 nan 0.000 0.461 309 E N 1.966 122.126 120.200 -0.067 0.000 2.077 309 E HA -0.239 4.103 4.350 -0.015 0.000 0.193 309 E C 2.272 178.856 176.600 -0.028 0.000 0.989 309 E CA 2.076 58.450 56.400 -0.043 0.000 0.800 309 E CB -0.119 29.554 29.700 -0.045 0.000 0.746 309 E HN 0.923 nan 8.360 nan 0.000 0.452 310 K N -1.130 119.222 120.400 -0.080 0.000 2.418 310 K HA 0.064 4.376 4.320 -0.015 0.000 0.195 310 K C 1.197 177.829 176.600 0.052 0.000 1.035 310 K CA 0.907 57.173 56.287 -0.034 0.000 1.003 310 K CB 0.162 32.572 32.500 -0.149 0.000 0.793 310 K HN 0.122 nan 8.250 nan 0.000 0.494 311 G N 1.849 110.646 108.800 -0.006 0.000 2.147 311 G HA2 -0.217 3.735 3.960 -0.015 0.000 0.244 311 G HA3 -0.217 3.735 3.960 -0.015 0.000 0.244 311 G C -0.384 174.670 174.900 0.256 0.000 1.005 311 G CA 0.500 45.666 45.100 0.110 0.000 0.713 311 G HN 0.562 nan 8.290 nan 0.000 0.515 312 W N -1.855 119.505 121.300 0.099 0.000 3.066 312 W HA 0.759 5.412 4.660 -0.013 0.000 0.330 312 W C -0.867 175.735 176.519 0.138 0.000 1.253 312 W CA -0.775 56.645 57.345 0.123 0.000 1.187 312 W CB 1.058 30.578 29.460 0.100 0.000 1.434 312 W HN 0.808 nan 8.180 nan 0.000 0.572 313 S N 1.140 117.071 115.700 0.384 0.000 2.592 313 S HA 0.644 5.106 4.470 -0.015 0.000 0.275 313 S C -0.511 174.182 174.600 0.156 0.000 1.169 313 S CA 0.584 58.887 58.200 0.173 0.000 0.958 313 S CB 0.644 63.982 63.200 0.231 0.000 1.095 313 S HN 2.158 nan 8.310 nan 0.000 0.471 314 G N 3.469 112.412 108.800 0.239 0.000 3.067 314 G HA2 0.087 4.038 3.960 -0.015 0.000 0.686 314 G HA3 0.087 4.038 3.960 -0.015 0.000 0.686 314 G C -0.787 174.246 174.900 0.221 0.000 1.119 314 G CA -0.320 44.897 45.100 0.195 0.000 0.790 314 G HN 1.607 nan 8.290 nan 0.000 0.605 315 I N -1.703 119.000 120.570 0.222 0.000 3.264 315 I HA 0.980 5.141 4.170 -0.015 0.000 0.309 315 I C -0.363 175.881 176.117 0.213 0.000 1.099 315 I CA -1.606 59.778 61.300 0.139 0.000 0.989 315 I CB 2.297 40.347 38.000 0.084 0.000 1.250 315 I HN 0.504 nan 8.210 nan 0.000 0.478 316 Q N 1.756 121.692 119.800 0.226 0.000 2.330 316 Q HA 0.399 4.731 4.340 -0.015 0.000 0.269 316 Q C -0.803 175.416 176.000 0.364 0.000 1.022 316 Q CA -0.541 55.439 55.803 0.296 0.000 0.796 316 Q CB 1.871 30.787 28.738 0.296 0.000 1.271 316 Q HN 0.858 nan 8.270 nan 0.000 0.450 317 T N 0.611 115.361 114.554 0.328 0.000 2.908 317 T HA 0.067 4.408 4.350 -0.015 0.000 0.325 317 T C 0.736 175.569 174.700 0.221 0.000 1.092 317 T CA -0.678 61.634 62.100 0.353 0.000 1.125 317 T CB 0.337 69.417 68.868 0.353 0.000 1.016 317 T HN 0.672 nan 8.240 nan 0.000 0.550 318 I N 2.568 123.171 120.570 0.055 0.000 2.683 318 I HA 0.198 4.360 4.170 -0.015 0.000 0.286 318 I C -2.301 173.702 176.117 -0.191 0.000 1.175 318 I CA -2.299 58.929 61.300 -0.118 0.000 1.429 318 I CB 0.299 38.181 38.000 -0.196 0.000 1.371 318 I HN 0.502 nan 8.210 nan 0.000 0.569 319 P HA 0.138 nan 4.420 nan 0.000 0.265 319 P C -1.123 175.964 177.300 -0.356 0.000 1.193 319 P CA 0.134 62.838 63.100 -0.659 0.000 0.765 319 P CB 0.386 31.529 31.700 -0.928 0.000 0.823 320 R N 2.074 122.407 120.500 -0.279 0.000 2.474 320 R HA 0.329 4.661 4.340 -0.015 0.000 0.295 320 R C 0.319 176.522 176.300 -0.162 0.000 0.980 320 R CA -0.677 55.321 56.100 -0.169 0.000 0.934 320 R CB 0.970 31.213 30.300 -0.095 0.000 1.101 320 R HN 0.324 nan 8.270 nan 0.000 0.469 321 K N 3.384 123.757 120.400 -0.046 0.000 2.276 321 K HA 0.290 4.601 4.320 -0.015 0.000 0.283 321 K C -0.767 175.928 176.600 0.159 0.000 1.044 321 K CA -0.169 56.148 56.287 0.050 0.000 0.944 321 K CB 0.678 33.270 32.500 0.153 0.000 1.012 321 K HN 0.540 nan 8.250 nan 0.000 0.472 322 I N 5.449 126.082 120.570 0.106 0.000 2.545 322 I HA 0.524 4.685 4.170 -0.015 0.000 0.292 322 I C -1.696 174.559 176.117 0.231 0.000 1.040 322 I CA -0.650 60.666 61.300 0.027 0.000 1.068 322 I CB 0.989 38.873 38.000 -0.194 0.000 1.251 322 I HN 0.882 nan 8.210 nan 0.000 0.424 323 W N 6.397 127.674 121.300 -0.039 0.000 3.005 323 W HA 0.512 5.163 4.660 -0.015 0.000 0.343 323 W C -2.455 174.071 176.519 0.011 0.000 1.243 323 W CA -1.012 56.325 57.345 -0.014 0.000 1.186 323 W CB 0.474 29.926 29.460 -0.013 0.000 1.453 323 W HN 0.265 nan 8.180 nan 0.000 0.575 324 L N 3.177 124.492 121.223 0.154 0.000 2.397 324 L HA 0.115 4.446 4.340 -0.015 0.000 0.271 324 L C 0.659 177.572 176.870 0.072 0.000 1.148 324 L CA 0.075 54.944 54.840 0.048 0.000 0.825 324 L CB 0.653 42.750 42.059 0.064 0.000 1.117 324 L HN 0.613 nan 8.230 nan 0.000 0.456 325 D N 2.778 123.182 120.400 0.007 0.000 2.362 325 D HA -0.020 4.611 4.640 -0.015 0.000 0.242 325 D C 0.860 177.246 176.300 0.142 0.000 1.132 325 D CA -0.377 53.670 54.000 0.078 0.000 0.907 325 D CB 1.217 42.053 40.800 0.061 0.000 1.195 325 D HN 0.443 nan 8.370 nan 0.000 0.429 326 R N 0.735 121.353 120.500 0.197 0.000 2.105 326 R HA -0.132 4.199 4.340 -0.015 0.000 0.239 326 R C 2.192 178.624 176.300 0.221 0.000 1.135 326 R CA 1.571 57.826 56.100 0.259 0.000 0.967 326 R CB -0.607 29.852 30.300 0.265 0.000 0.861 326 R HN 0.488 nan 8.270 nan 0.000 0.442 327 S N -0.674 115.122 115.700 0.161 0.000 2.555 327 S HA 0.075 4.537 4.470 -0.015 0.000 0.230 327 S C 1.585 176.252 174.600 0.111 0.000 0.978 327 S CA 0.458 58.740 58.200 0.136 0.000 0.934 327 S CB -0.112 63.156 63.200 0.113 0.000 0.766 327 S HN 0.543 nan 8.310 nan 0.000 0.533 328 G N 0.893 109.750 108.800 0.095 0.000 2.168 328 G HA2 -0.302 3.649 3.960 -0.015 0.000 0.263 328 G HA3 -0.302 3.649 3.960 -0.015 0.000 0.263 328 G C 0.819 175.822 174.900 0.172 0.000 0.977 328 G CA 0.646 45.795 45.100 0.083 0.000 0.659 328 G HN 0.505 nan 8.290 nan 0.000 0.533 329 K N 0.018 120.534 120.400 0.193 0.000 2.334 329 K HA 0.268 4.579 4.320 -0.015 0.000 0.195 329 K C 1.358 178.200 176.600 0.403 0.000 1.045 329 K CA 1.449 57.906 56.287 0.284 0.000 1.004 329 K CB 0.245 32.833 32.500 0.147 0.000 0.837 329 K HN 0.894 nan 8.250 nan 0.000 0.510 330 Q N -1.319 118.656 119.800 0.293 0.000 2.626 330 Q HA 0.461 4.792 4.340 -0.015 0.000 0.300 330 Q C -1.113 175.003 176.000 0.193 0.000 0.988 330 Q CA -0.944 55.065 55.803 0.343 0.000 0.761 330 Q CB 1.128 30.054 28.738 0.312 0.000 1.494 330 Q HN -0.137 nan 8.270 nan 0.000 0.439 331 L N 1.269 122.590 121.223 0.162 0.000 2.343 331 L HA 0.547 4.878 4.340 -0.015 0.000 0.275 331 L C -0.372 176.394 176.870 -0.173 0.000 1.056 331 L CA -1.178 53.599 54.840 -0.105 0.000 0.804 331 L CB 1.184 43.064 42.059 -0.299 0.000 1.203 331 L HN 0.551 nan 8.230 nan 0.000 0.440 332 I N 1.876 122.148 120.570 -0.497 0.000 2.392 332 I HA 0.394 4.555 4.170 -0.015 0.000 0.295 332 I C -0.337 175.358 176.117 -0.703 0.000 0.985 332 I CA -0.509 60.375 61.300 -0.693 0.000 1.221 332 I CB 1.561 38.785 38.000 -1.294 0.000 1.366 332 I HN 0.682 nan 8.210 nan 0.000 0.467 333 Q N 4.996 124.609 119.800 -0.311 0.000 2.387 333 Q HA 0.558 4.889 4.340 -0.015 0.000 0.273 333 Q C -1.422 174.676 176.000 0.164 0.000 1.089 333 Q CA -0.683 55.059 55.803 -0.102 0.000 0.824 333 Q CB 3.361 32.088 28.738 -0.019 0.000 1.367 333 Q HN 0.659 nan 8.270 nan 0.000 0.443 334 W N 2.480 123.736 121.300 -0.072 0.000 3.615 334 W HA 0.288 4.940 4.660 -0.013 0.000 0.319 334 W C -3.055 173.334 176.519 -0.216 0.000 1.172 334 W CA -1.853 55.394 57.345 -0.163 0.000 1.240 334 W CB 1.631 31.125 29.460 0.056 0.000 1.313 334 W HN 0.443 nan 8.180 nan 0.000 0.487 335 P HA -0.102 nan 4.420 nan 0.000 0.260 335 P C 0.272 177.361 177.300 -0.352 0.000 1.172 335 P CA 0.492 63.244 63.100 -0.581 0.000 0.760 335 P CB 0.268 31.500 31.700 -0.779 0.000 0.773 336 V N 2.938 122.714 119.914 -0.229 0.000 2.681 336 V HA -0.101 4.010 4.120 -0.015 0.000 0.306 336 V C 1.727 177.731 176.094 -0.150 0.000 1.077 336 V CA 0.014 62.216 62.300 -0.163 0.000 1.224 336 V CB -0.034 31.667 31.823 -0.203 0.000 0.879 336 V HN 0.460 nan 8.190 nan 0.000 0.494 337 R N 3.050 123.498 120.500 -0.088 0.000 2.133 337 R HA -0.204 4.127 4.340 -0.015 0.000 0.247 337 R C 1.916 178.136 176.300 -0.134 0.000 1.151 337 R CA 1.962 58.011 56.100 -0.085 0.000 0.971 337 R CB -0.722 29.542 30.300 -0.059 0.000 0.866 337 R HN 0.933 nan 8.270 nan 0.000 0.447 338 E N 0.540 120.659 120.200 -0.133 0.000 2.147 338 E HA -0.162 4.179 4.350 -0.015 0.000 0.199 338 E C 1.907 178.408 176.600 -0.164 0.000 1.005 338 E CA 1.174 57.491 56.400 -0.139 0.000 0.810 338 E CB -0.474 29.144 29.700 -0.136 0.000 0.736 338 E HN 0.065 nan 8.360 nan 0.000 0.460 339 V N 0.892 120.696 119.914 -0.182 0.000 2.688 339 V HA -0.282 3.829 4.120 -0.015 0.000 0.256 339 V C 1.441 177.370 176.094 -0.275 0.000 1.084 339 V CA 1.917 64.093 62.300 -0.207 0.000 1.103 339 V CB -0.267 31.440 31.823 -0.194 0.000 0.688 339 V HN 0.305 nan 8.190 nan 0.000 0.480 340 E N -0.596 119.438 120.200 -0.277 0.000 2.347 340 E HA -0.153 4.188 4.350 -0.015 0.000 0.196 340 E C 2.231 178.643 176.600 -0.313 0.000 1.008 340 E CA 0.477 56.665 56.400 -0.354 0.000 0.852 340 E CB -0.104 29.386 29.700 -0.349 0.000 0.783 340 E HN 0.582 nan 8.360 nan 0.000 0.505 341 R N 0.367 120.730 120.500 -0.228 0.000 2.193 341 R HA -0.063 4.268 4.340 -0.015 0.000 0.229 341 R C 1.879 178.070 176.300 -0.181 0.000 1.110 341 R CA 0.694 56.687 56.100 -0.179 0.000 0.988 341 R CB -0.135 30.083 30.300 -0.137 0.000 0.871 341 R HN 0.196 nan 8.270 nan 0.000 0.458 342 L N 0.368 121.453 121.223 -0.231 0.000 2.552 342 L HA 0.014 4.346 4.340 -0.015 0.000 0.227 342 L C 0.520 177.256 176.870 -0.223 0.000 1.146 342 L CA 0.277 54.976 54.840 -0.235 0.000 0.858 342 L CB -0.103 41.748 42.059 -0.346 0.000 0.969 342 L HN 0.044 nan 8.230 nan 0.000 0.451 343 R N 0.736 121.090 120.500 -0.244 0.000 2.491 343 R HA 0.112 4.443 4.340 -0.015 0.000 0.283 343 R C 0.598 176.876 176.300 -0.036 0.000 1.072 343 R CA -0.128 55.868 56.100 -0.173 0.000 1.048 343 R CB 0.478 30.516 30.300 -0.436 0.000 0.983 343 R HN 0.081 nan 8.270 nan 0.000 0.450 344 T N 0.036 114.629 114.554 0.066 0.000 2.900 344 T HA 0.066 4.407 4.350 -0.015 0.000 0.307 344 T C 1.070 175.855 174.700 0.141 0.000 1.065 344 T CA -0.722 61.426 62.100 0.079 0.000 1.105 344 T CB 0.899 69.812 68.868 0.076 0.000 0.979 344 T HN 0.385 nan 8.240 nan 0.000 0.544 345 K N 0.824 121.277 120.400 0.088 0.000 2.217 345 K HA -0.037 4.275 4.320 -0.015 0.000 0.202 345 K C 1.356 178.018 176.600 0.103 0.000 1.051 345 K CA 0.672 57.017 56.287 0.096 0.000 0.952 345 K CB -0.224 32.305 32.500 0.049 0.000 0.736 345 K HN 0.913 nan 8.250 nan 0.000 0.453 346 Q N 0.862 120.707 119.800 0.075 0.000 2.352 346 Q HA 0.279 4.610 4.340 -0.015 0.000 0.260 346 Q C -0.472 175.541 176.000 0.022 0.000 0.976 346 Q CA -0.219 55.606 55.803 0.037 0.000 0.881 346 Q CB 1.478 30.227 28.738 0.019 0.000 1.235 346 Q HN -0.137 nan 8.270 nan 0.000 0.419 347 V N 2.181 122.048 119.914 -0.078 0.000 2.610 347 V HA 0.297 4.408 4.120 -0.015 0.000 0.298 347 V C -1.331 174.598 176.094 -0.275 0.000 1.067 347 V CA -0.914 61.212 62.300 -0.291 0.000 0.894 347 V CB 1.849 33.364 31.823 -0.514 0.000 1.015 347 V HN 0.872 nan 8.190 nan 0.000 0.432 348 K N 5.576 125.823 120.400 -0.256 0.000 2.383 348 K HA 0.321 4.632 4.320 -0.015 0.000 0.286 348 K C -0.208 176.253 176.600 -0.233 0.000 1.051 348 K CA 0.539 56.718 56.287 -0.179 0.000 0.974 348 K CB 0.269 32.704 32.500 -0.109 0.000 0.968 348 K HN 0.799 nan 8.250 nan 0.000 0.475 349 N N 5.148 123.748 118.700 -0.166 0.000 2.354 349 N HA 0.370 5.101 4.740 -0.015 0.000 0.287 349 N C -1.664 173.788 175.510 -0.098 0.000 1.016 349 N CA -0.491 52.463 53.050 -0.161 0.000 0.871 349 N CB 0.755 39.154 38.487 -0.147 0.000 1.299 349 N HN 0.495 nan 8.380 nan 0.000 0.482 350 L N 3.946 125.113 121.223 -0.095 0.000 2.381 350 L HA 0.580 4.912 4.340 -0.015 0.000 0.274 350 L C 0.010 176.841 176.870 -0.064 0.000 0.988 350 L CA -0.837 53.966 54.840 -0.062 0.000 0.824 350 L CB 1.800 43.830 42.059 -0.048 0.000 1.263 350 L HN 0.460 nan 8.230 nan 0.000 0.410 351 R N 2.078 122.549 120.500 -0.047 0.000 2.807 351 R HA 0.499 4.831 4.340 -0.015 0.000 0.276 351 R C -0.627 175.653 176.300 -0.032 0.000 0.979 351 R CA -0.959 55.114 56.100 -0.045 0.000 0.928 351 R CB 1.126 31.402 30.300 -0.041 0.000 1.191 351 R HN 0.592 nan 8.270 nan 0.000 0.471 352 N N 1.273 119.953 118.700 -0.034 0.000 2.699 352 N HA -0.151 4.580 4.740 -0.015 0.000 0.256 352 N C -1.074 174.427 175.510 -0.016 0.000 0.993 352 N CA 1.131 54.167 53.050 -0.025 0.000 0.759 352 N CB -0.431 38.044 38.487 -0.020 0.000 0.906 352 N HN 0.549 nan 8.380 nan 0.000 0.541 353 K N 0.632 121.024 120.400 -0.014 0.000 2.206 353 K HA 0.404 4.715 4.320 -0.015 0.000 0.264 353 K C 0.567 177.173 176.600 0.009 0.000 0.967 353 K CA -0.661 55.627 56.287 0.002 0.000 0.844 353 K CB 2.164 34.670 32.500 0.009 0.000 1.099 353 K HN 0.080 nan 8.250 nan 0.000 0.441 354 V N 1.017 120.938 119.914 0.011 0.000 2.546 354 V HA 0.414 4.526 4.120 -0.015 0.000 0.284 354 V C 0.092 176.202 176.094 0.026 0.000 1.050 354 V CA -0.867 61.439 62.300 0.010 0.000 0.981 354 V CB 0.614 32.438 31.823 0.001 0.000 0.990 354 V HN 0.553 nan 8.190 nan 0.000 0.474 355 L N 4.739 125.976 121.223 0.023 0.000 2.297 355 L HA 0.462 4.793 4.340 -0.015 0.000 0.277 355 L C 0.579 177.460 176.870 0.017 0.000 1.040 355 L CA -0.420 54.441 54.840 0.036 0.000 0.867 355 L CB 0.787 42.873 42.059 0.045 0.000 1.244 355 L HN 0.747 nan 8.230 nan 0.000 0.433 356 K N 1.086 121.505 120.400 0.031 0.000 2.286 356 K HA 0.054 4.365 4.320 -0.015 0.000 0.256 356 K C 0.646 177.273 176.600 0.045 0.000 0.999 356 K CA -0.135 56.170 56.287 0.030 0.000 0.908 356 K CB 0.545 33.065 32.500 0.033 0.000 0.981 356 K HN 0.429 nan 8.250 nan 0.000 0.500 357 S N 0.554 116.282 115.700 0.047 0.000 2.575 357 S HA 0.104 4.565 4.470 -0.015 0.000 0.295 357 S C 1.046 175.692 174.600 0.077 0.000 1.267 357 S CA 0.886 59.124 58.200 0.065 0.000 1.074 357 S CB -0.597 62.648 63.200 0.075 0.000 0.829 357 S HN 0.824 nan 8.310 nan 0.000 0.497 358 G N 3.230 112.109 108.800 0.131 0.000 2.143 358 G HA2 -0.260 3.691 3.960 -0.015 0.000 0.248 358 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.248 358 G C 0.166 175.180 174.900 0.191 0.000 0.991 358 G CA 0.484 45.667 45.100 0.138 0.000 0.689 358 G HN 1.646 nan 8.290 nan 0.000 0.522 359 S N -0.597 115.228 115.700 0.208 0.000 2.713 359 S HA 0.911 5.372 4.470 -0.015 0.000 0.283 359 S C 0.071 174.806 174.600 0.224 0.000 1.161 359 S CA 0.059 58.362 58.200 0.170 0.000 0.999 359 S CB 1.884 65.149 63.200 0.109 0.000 1.039 359 S HN 1.251 nan 8.310 nan 0.000 0.548 360 R N -0.284 120.321 120.500 0.175 0.000 2.680 360 R HA 0.716 5.047 4.340 -0.015 0.000 0.269 360 R C -2.164 174.276 176.300 0.233 0.000 1.026 360 R CA -1.070 55.150 56.100 0.200 0.000 0.889 360 R CB 1.006 31.352 30.300 0.077 0.000 1.241 360 R HN 0.575 nan 8.270 nan 0.000 0.463 361 L N 0.977 122.376 121.223 0.293 0.000 2.415 361 L HA 0.382 4.713 4.340 -0.015 0.000 0.268 361 L C -0.392 176.541 176.870 0.105 0.000 0.984 361 L CA -0.332 54.623 54.840 0.192 0.000 0.853 361 L CB 1.810 43.941 42.059 0.120 0.000 1.215 361 L HN 0.662 nan 8.230 nan 0.000 0.419 362 E N 2.518 122.670 120.200 -0.079 0.000 2.414 362 E HA 0.120 4.461 4.350 -0.015 0.000 0.263 362 E C -0.945 175.272 176.600 -0.638 0.000 1.000 362 E CA 0.184 56.174 56.400 -0.683 0.000 0.914 362 E CB 1.601 30.763 29.700 -0.896 0.000 0.948 362 E HN 0.510 nan 8.360 nan 0.000 0.444 363 V N 6.623 126.185 119.914 -0.586 0.000 2.326 363 V HA 0.306 4.417 4.120 -0.015 0.000 0.281 363 V C -1.233 174.672 176.094 -0.315 0.000 1.015 363 V CA -0.483 61.605 62.300 -0.352 0.000 0.823 363 V CB -0.051 31.675 31.823 -0.162 0.000 1.009 363 V HN 0.483 nan 8.190 nan 0.000 0.436 364 Y N 4.048 124.318 120.300 -0.050 0.000 2.344 364 Y HA 0.709 5.250 4.550 -0.015 0.000 0.330 364 Y C 1.635 177.512 175.900 -0.038 0.000 1.330 364 Y CA 0.009 58.092 58.100 -0.029 0.000 1.479 364 Y CB 0.658 39.111 38.460 -0.012 0.000 1.428 364 Y HN 0.901 nan 8.280 nan 0.000 0.544 365 G N -0.709 108.186 108.800 0.160 0.000 2.147 365 G HA2 -0.123 3.829 3.960 -0.015 0.000 0.244 365 G HA3 -0.123 3.829 3.960 -0.015 0.000 0.244 365 G C -0.693 174.223 174.900 0.027 0.000 1.005 365 G CA 0.136 45.276 45.100 0.066 0.000 0.713 365 G HN 1.099 nan 8.290 nan 0.000 0.515 366 V N -2.906 117.020 119.914 0.020 0.000 2.841 366 V HA 0.878 4.989 4.120 -0.015 0.000 0.310 366 V C 0.482 176.578 176.094 0.002 0.000 1.090 366 V CA -0.231 62.073 62.300 0.008 0.000 0.930 366 V CB 1.623 33.445 31.823 -0.002 0.000 1.014 366 V HN 1.209 nan 8.190 nan 0.000 0.425 367 T N 0.913 115.476 114.554 0.015 0.000 2.933 367 T HA 0.402 4.743 4.350 -0.015 0.000 0.263 367 T C 1.131 175.832 174.700 0.002 0.000 0.925 367 T CA 0.349 62.458 62.100 0.015 0.000 1.156 367 T CB 0.449 69.341 68.868 0.041 0.000 0.916 367 T HN 1.585 nan 8.240 nan 0.000 0.601 368 A N 2.752 125.555 122.820 -0.030 0.000 2.235 368 A HA 0.498 4.809 4.320 -0.015 0.000 0.208 368 A C 2.279 179.847 177.584 -0.027 0.000 1.172 368 A CA 0.511 52.528 52.037 -0.033 0.000 0.786 368 A CB -0.458 18.494 19.000 -0.081 0.000 0.804 368 A HN 1.063 nan 8.150 nan 0.000 0.479 369 A N -1.649 121.139 122.820 -0.053 0.000 2.303 369 A HA 0.316 4.628 4.320 -0.015 0.000 0.217 369 A C 0.933 178.289 177.584 -0.380 0.000 1.205 369 A CA 0.375 52.321 52.037 -0.151 0.000 0.875 369 A CB 0.068 19.040 19.000 -0.047 0.000 0.910 369 A HN 0.441 nan 8.150 nan 0.000 0.501 370 Q N -0.127 119.574 119.800 -0.165 0.000 3.255 370 Q HA 0.600 4.931 4.340 -0.015 0.000 0.231 370 Q C -1.124 174.951 176.000 0.125 0.000 0.935 370 Q CA -0.157 55.650 55.803 0.007 0.000 0.714 370 Q CB 0.977 29.744 28.738 0.048 0.000 1.345 370 Q HN 0.472 nan 8.270 nan 0.000 0.463 371 A N 1.815 124.738 122.820 0.172 0.000 2.609 371 A HA 0.662 4.973 4.320 -0.015 0.000 0.291 371 A C -1.900 175.788 177.584 0.174 0.000 1.096 371 A CA -0.677 51.438 52.037 0.131 0.000 0.684 371 A CB 1.996 21.053 19.000 0.095 0.000 1.282 371 A HN 0.460 nan 8.150 nan 0.000 0.412 372 D N 0.320 120.829 120.400 0.181 0.000 2.502 372 D HA 0.520 5.151 4.640 -0.015 0.000 0.249 372 D C -1.503 174.987 176.300 0.316 0.000 1.092 372 D CA 0.104 54.239 54.000 0.224 0.000 0.839 372 D CB 1.803 42.694 40.800 0.151 0.000 1.264 372 D HN 0.685 nan 8.370 nan 0.000 0.511 373 V N 3.401 123.465 119.914 0.250 0.000 2.638 373 V HA 0.548 4.659 4.120 -0.015 0.000 0.306 373 V C -1.331 174.899 176.094 0.225 0.000 1.052 373 V CA -0.471 61.951 62.300 0.203 0.000 0.885 373 V CB 1.856 33.755 31.823 0.126 0.000 0.999 373 V HN 0.510 nan 8.190 nan 0.000 0.424 374 E N 5.097 125.421 120.200 0.208 0.000 2.224 374 E HA 0.633 4.975 4.350 -0.015 0.000 0.265 374 E C -1.494 175.160 176.600 0.091 0.000 0.878 374 E CA -0.602 55.928 56.400 0.217 0.000 0.759 374 E CB 2.505 32.396 29.700 0.318 0.000 1.164 374 E HN 0.596 nan 8.360 nan 0.000 0.414 375 V N 2.853 122.806 119.914 0.066 0.000 2.769 375 V HA 0.507 4.619 4.120 -0.015 0.000 0.312 375 V C -0.336 175.670 176.094 -0.146 0.000 1.061 375 V CA -0.939 61.272 62.300 -0.148 0.000 0.931 375 V CB 1.924 33.536 31.823 -0.351 0.000 1.010 375 V HN 0.565 nan 8.190 nan 0.000 0.433 376 L N 3.485 124.547 121.223 -0.268 0.000 2.342 376 L HA 0.580 4.911 4.340 -0.015 0.000 0.276 376 L C -1.259 175.452 176.870 -0.266 0.000 0.997 376 L CA -0.064 54.684 54.840 -0.154 0.000 0.838 376 L CB 1.387 43.410 42.059 -0.059 0.000 1.224 376 L HN 0.521 nan 8.230 nan 0.000 0.416 377 F N 2.840 122.844 119.950 0.090 0.000 2.420 377 F HA 0.447 4.965 4.527 -0.015 0.000 0.342 377 F C 0.297 176.055 175.800 -0.069 0.000 1.113 377 F CA -0.692 57.316 58.000 0.013 0.000 1.059 377 F CB 1.550 40.633 39.000 0.138 0.000 1.128 377 F HN 0.247 nan 8.300 nan 0.000 0.475 378 K N 2.799 123.225 120.400 0.043 0.000 2.274 378 K HA 0.562 4.873 4.320 -0.015 0.000 0.262 378 K C -1.533 174.988 176.600 -0.131 0.000 0.961 378 K CA -0.498 55.765 56.287 -0.040 0.000 0.833 378 K CB 1.439 33.915 32.500 -0.041 0.000 1.102 378 K HN 0.424 nan 8.250 nan 0.000 0.436 379 V N 6.854 126.677 119.914 -0.152 0.000 2.461 379 V HA 0.249 4.361 4.120 -0.015 0.000 0.275 379 V C 1.412 177.412 176.094 -0.156 0.000 1.047 379 V CA -0.377 61.806 62.300 -0.195 0.000 0.955 379 V CB 1.099 32.811 31.823 -0.185 0.000 0.988 379 V HN 0.816 nan 8.190 nan 0.000 0.471 380 R N 2.131 122.547 120.500 -0.139 0.000 2.057 380 R HA -0.008 4.323 4.340 -0.015 0.000 0.229 380 R C 0.173 176.412 176.300 -0.101 0.000 1.136 380 R CA 1.157 57.196 56.100 -0.102 0.000 0.952 380 R CB 0.168 30.420 30.300 -0.080 0.000 0.848 380 R HN 0.741 nan 8.270 nan 0.000 0.430 381 D N -0.392 119.947 120.400 -0.102 0.000 2.402 381 D HA 0.134 4.766 4.640 -0.015 0.000 0.252 381 D C 0.558 176.796 176.300 -0.103 0.000 1.294 381 D CA -0.155 53.791 54.000 -0.090 0.000 0.948 381 D CB 1.064 41.835 40.800 -0.049 0.000 1.202 381 D HN -0.095 nan 8.370 nan 0.000 0.561 382 L N 2.326 123.441 121.223 -0.180 0.000 2.265 382 L HA -0.027 4.304 4.340 -0.015 0.000 0.215 382 L C 1.940 178.824 176.870 0.024 0.000 1.117 382 L CA 0.777 55.481 54.840 -0.225 0.000 0.782 382 L CB 0.017 41.692 42.059 -0.641 0.000 0.914 382 L HN 0.504 nan 8.230 nan 0.000 0.441 383 E N -0.014 120.212 120.200 0.044 0.000 2.510 383 E HA -0.177 4.164 4.350 -0.015 0.000 0.202 383 E C 1.514 178.158 176.600 0.074 0.000 1.072 383 E CA 0.533 56.991 56.400 0.096 0.000 0.883 383 E CB 0.305 30.039 29.700 0.057 0.000 0.818 383 E HN 0.239 nan 8.360 nan 0.000 0.548 384 K N -0.333 120.099 120.400 0.053 0.000 2.352 384 K HA 0.179 4.490 4.320 -0.015 0.000 0.194 384 K C 0.340 176.979 176.600 0.065 0.000 1.038 384 K CA 0.303 56.614 56.287 0.041 0.000 1.023 384 K CB 0.473 32.983 32.500 0.017 0.000 0.840 384 K HN 0.041 nan 8.250 nan 0.000 0.519 385 A N 2.951 125.828 122.820 0.095 0.000 2.477 385 A HA 0.061 4.372 4.320 -0.015 0.000 0.246 385 A C -0.235 177.420 177.584 0.119 0.000 1.078 385 A CA -0.220 51.876 52.037 0.098 0.000 0.770 385 A CB 0.036 19.132 19.000 0.159 0.000 1.011 385 A HN 0.149 nan 8.150 nan 0.000 0.494 386 D N 1.851 122.322 120.400 0.118 0.000 2.414 386 D HA 0.170 4.801 4.640 -0.015 0.000 0.242 386 D C 0.142 176.588 176.300 0.243 0.000 1.129 386 D CA -0.056 54.048 54.000 0.174 0.000 0.885 386 D CB 0.678 41.614 40.800 0.226 0.000 1.198 386 D HN 0.192 nan 8.370 nan 0.000 0.437 387 V N 2.926 122.913 119.914 0.120 0.000 2.529 387 V HA -0.056 4.055 4.120 -0.015 0.000 0.292 387 V C 1.102 177.198 176.094 0.005 0.000 1.028 387 V CA -0.293 62.039 62.300 0.053 0.000 1.074 387 V CB 0.451 32.259 31.823 -0.025 0.000 0.958 387 V HN 0.460 nan 8.190 nan 0.000 0.481 388 I N 3.828 124.371 120.570 -0.044 0.000 2.683 388 I HA 0.053 4.214 4.170 -0.015 0.000 0.286 388 I C 0.936 176.778 176.117 -0.458 0.000 1.175 388 I CA -0.039 61.039 61.300 -0.370 0.000 1.429 388 I CB 0.578 38.345 38.000 -0.388 0.000 1.371 388 I HN 0.709 nan 8.210 nan 0.000 0.569 389 E N 9.106 128.793 120.200 -0.854 0.000 2.502 389 E HA -0.008 4.333 4.350 -0.015 0.000 0.261 389 E C -1.763 174.518 176.600 -0.532 0.000 0.974 389 E CA -0.891 54.970 56.400 -0.899 0.000 0.936 389 E CB 0.729 29.336 29.700 -1.821 0.000 0.926 389 E HN 0.379 nan 8.360 nan 0.000 0.459 390 P HA -0.198 nan 4.420 nan 0.000 0.216 390 P C 0.239 177.521 177.300 -0.030 0.000 1.157 390 P CA 1.750 64.774 63.100 -0.127 0.000 0.880 390 P CB 0.154 31.803 31.700 -0.085 0.000 0.791 391 S N -3.450 112.280 115.700 0.049 0.000 2.602 391 S HA 0.119 4.580 4.470 -0.015 0.000 0.246 391 S C -0.461 174.359 174.600 0.367 0.000 1.009 391 S CA -0.688 57.614 58.200 0.169 0.000 1.052 391 S CB -1.011 62.279 63.200 0.150 0.000 0.778 391 S HN 0.043 nan 8.310 nan 0.000 0.455 392 W N 3.094 124.375 121.300 -0.031 0.000 2.175 392 W HA 0.409 5.061 4.660 -0.014 0.000 0.350 392 W C 1.233 177.781 176.519 0.048 0.000 0.877 392 W CA -1.208 56.128 57.345 -0.016 0.000 1.544 392 W CB -0.008 29.398 29.460 -0.091 0.000 1.585 392 W HN 0.496 nan 8.180 nan 0.000 0.347 393 T N -3.575 111.123 114.554 0.240 0.000 3.018 393 T HA 0.018 4.360 4.350 -0.015 0.000 0.246 393 T C 0.302 175.172 174.700 0.283 0.000 1.026 393 T CA 0.172 62.411 62.100 0.232 0.000 1.081 393 T CB 0.244 69.196 68.868 0.141 0.000 0.970 393 T HN 0.026 nan 8.240 nan 0.000 0.475 394 D N 3.529 124.008 120.400 0.132 0.000 2.316 394 D HA 0.233 4.864 4.640 -0.015 0.000 0.245 394 D C -1.536 174.691 176.300 -0.123 0.000 1.171 394 D CA -2.212 51.802 54.000 0.023 0.000 0.856 394 D CB 2.064 42.856 40.800 -0.014 0.000 1.090 394 D HN 0.070 nan 8.370 nan 0.000 0.476 395 P HA -0.115 nan 4.420 nan 0.000 0.223 395 P C 1.209 178.280 177.300 -0.382 0.000 1.151 395 P CA 0.731 63.412 63.100 -0.700 0.000 0.787 395 P CB 0.497 31.362 31.700 -1.391 0.000 0.788 396 Q N -0.524 119.128 119.800 -0.247 0.000 2.123 396 Q HA -0.073 4.258 4.340 -0.015 0.000 0.199 396 Q C 1.861 177.770 176.000 -0.152 0.000 0.966 396 Q CA 0.841 56.552 55.803 -0.153 0.000 0.845 396 Q CB -0.338 28.361 28.738 -0.065 0.000 0.907 396 Q HN 0.066 nan 8.270 nan 0.000 0.439 397 L N 0.541 121.666 121.223 -0.163 0.000 2.201 397 L HA -0.110 4.221 4.340 -0.015 0.000 0.212 397 L C 1.930 178.620 176.870 -0.301 0.000 1.105 397 L CA 1.237 55.961 54.840 -0.192 0.000 0.775 397 L CB -0.369 41.587 42.059 -0.173 0.000 0.913 397 L HN 0.289 nan 8.230 nan 0.000 0.440 398 I N -1.979 118.385 120.570 -0.343 0.000 2.193 398 I HA -0.313 3.849 4.170 -0.015 0.000 0.240 398 I C 2.430 178.412 176.117 -0.225 0.000 1.084 398 I CA 0.995 62.035 61.300 -0.432 0.000 1.365 398 I CB -0.599 37.226 38.000 -0.291 0.000 1.064 398 I HN 0.228 nan 8.210 nan 0.000 0.410 399 c N 0.777 119.289 118.600 -0.147 0.000 2.413 399 c HA -0.147 4.414 4.570 -0.015 0.000 0.277 399 c C 3.253 177.309 174.090 -0.056 0.000 1.265 399 c CA 1.479 57.764 56.329 -0.074 0.000 1.752 399 c CB -1.276 41.147 42.510 -0.144 0.000 1.998 399 c HN 0.664 nan 8.230 nan 0.000 0.489 400 S N 0.214 115.852 115.700 -0.103 0.000 2.470 400 S HA -0.034 4.428 4.470 -0.015 0.000 0.225 400 S C 1.638 176.191 174.600 -0.079 0.000 1.006 400 S CA 0.755 58.904 58.200 -0.086 0.000 0.934 400 S CB -0.362 62.781 63.200 -0.096 0.000 0.778 400 S HN 0.661 nan 8.310 nan 0.000 0.517 401 K N 1.064 121.390 120.400 -0.122 0.000 2.103 401 K HA 0.137 4.448 4.320 -0.015 0.000 0.204 401 K C 0.859 177.433 176.600 -0.043 0.000 1.052 401 K CA 0.998 57.217 56.287 -0.114 0.000 0.945 401 K CB -0.104 32.258 32.500 -0.231 0.000 0.722 401 K HN 0.617 nan 8.250 nan 0.000 0.443 402 M N 1.263 120.853 119.600 -0.017 0.000 2.022 402 M HA 0.277 4.748 4.480 -0.015 0.000 0.298 402 M C -1.154 175.211 176.300 0.107 0.000 0.909 402 M CA -0.891 54.449 55.300 0.065 0.000 0.914 402 M CB 1.060 33.739 32.600 0.130 0.000 1.486 402 M HN -0.067 nan 8.290 nan 0.000 0.415 403 N N 1.793 120.545 118.700 0.086 0.000 2.285 403 N HA 0.295 5.026 4.740 -0.015 0.000 0.262 403 N C 1.139 176.701 175.510 0.086 0.000 1.299 403 N CA -0.595 52.520 53.050 0.108 0.000 0.930 403 N CB 0.355 38.885 38.487 0.071 0.000 1.157 403 N HN 0.538 nan 8.380 nan 0.000 0.532 404 V N -4.139 115.818 119.914 0.072 0.000 2.867 404 V HA -0.183 3.929 4.120 -0.015 0.000 0.260 404 V C 2.150 178.315 176.094 0.118 0.000 1.099 404 V CA 1.691 64.001 62.300 0.016 0.000 1.122 404 V CB -0.991 30.843 31.823 0.019 0.000 0.708 404 V HN 0.772 nan 8.190 nan 0.000 0.490 405 S N -0.142 115.597 115.700 0.065 0.000 2.387 405 S HA 0.024 4.485 4.470 -0.015 0.000 0.226 405 S C 0.950 175.544 174.600 -0.010 0.000 1.026 405 S CA 0.601 58.804 58.200 0.004 0.000 0.972 405 S CB -0.357 62.841 63.200 -0.003 0.000 0.814 405 S HN 0.471 nan 8.310 nan 0.000 0.477 406 V N 4.281 124.206 119.914 0.019 0.000 2.555 406 V HA 0.251 4.363 4.120 -0.015 0.000 0.286 406 V C 0.034 176.125 176.094 -0.005 0.000 1.044 406 V CA -0.303 62.011 62.300 0.023 0.000 1.026 406 V CB 0.918 32.788 31.823 0.077 0.000 0.981 406 V HN 0.442 nan 8.190 nan 0.000 0.480 407 K N 3.115 123.469 120.400 -0.078 0.000 2.206 407 K HA 0.702 5.014 4.320 -0.015 0.000 0.264 407 K C -0.583 175.937 176.600 -0.133 0.000 0.967 407 K CA -0.438 55.729 56.287 -0.200 0.000 0.844 407 K CB 1.852 34.053 32.500 -0.499 0.000 1.099 407 K HN 0.452 nan 8.250 nan 0.000 0.441 408 S N 1.110 116.783 115.700 -0.046 0.000 2.718 408 S HA 0.362 4.824 4.470 -0.015 0.000 0.300 408 S C 1.301 175.988 174.600 0.145 0.000 1.117 408 S CA -0.355 57.891 58.200 0.077 0.000 1.002 408 S CB 1.526 64.736 63.200 0.016 0.000 1.092 408 S HN 0.827 nan 8.310 nan 0.000 0.542 409 G N 0.827 109.758 108.800 0.218 0.000 2.586 409 G HA2 -0.096 3.856 3.960 -0.015 0.000 0.218 409 G HA3 -0.096 3.856 3.960 -0.015 0.000 0.218 409 G C 0.045 175.022 174.900 0.127 0.000 1.216 409 G CA 0.850 46.080 45.100 0.217 0.000 0.786 409 G HN 0.536 nan 8.290 nan 0.000 0.583 410 L N 0.723 121.977 121.223 0.052 0.000 2.280 410 L HA 0.618 4.949 4.340 -0.015 0.000 0.287 410 L C 0.515 177.438 176.870 0.088 0.000 1.023 410 L CA 0.021 54.912 54.840 0.084 0.000 0.819 410 L CB 1.209 43.313 42.059 0.075 0.000 1.212 410 L HN 0.603 nan 8.230 nan 0.000 0.420 411 G N 4.039 112.963 108.800 0.206 0.000 2.663 411 G HA2 -0.096 3.855 3.960 -0.015 0.000 0.686 411 G HA3 -0.096 3.855 3.960 -0.015 0.000 0.686 411 G C -3.212 171.658 174.900 -0.051 0.000 1.246 411 G CA -1.159 43.965 45.100 0.040 0.000 0.795 411 G HN 0.379 nan 8.290 nan 0.000 0.627 412 P HA 0.598 nan 4.420 nan 0.000 0.281 412 P C -0.632 176.360 177.300 -0.514 0.000 1.252 412 P CA -0.144 62.694 63.100 -0.436 0.000 0.778 412 P CB 0.449 31.648 31.700 -0.834 0.000 0.895 413 F N 0.580 120.144 119.950 -0.642 0.000 2.588 413 F HA 0.893 5.412 4.527 -0.014 0.000 0.310 413 F C 0.163 175.317 175.800 -1.077 0.000 1.082 413 F CA -0.666 56.697 58.000 -1.061 0.000 0.929 413 F CB 1.607 40.128 39.000 -0.797 0.000 1.254 413 F HN 0.675 nan 8.300 nan 0.000 0.455 414 G N 1.725 109.871 108.800 -1.091 0.000 2.591 414 G HA2 0.298 4.249 3.960 -0.015 0.000 0.104 414 G HA3 0.298 4.249 3.960 -0.015 0.000 0.104 414 G C -2.196 172.817 174.900 0.187 0.000 1.097 414 G CA -0.720 44.170 45.100 -0.350 0.000 1.076 414 G HN 0.795 nan 8.290 nan 0.000 0.485 415 L N 0.513 121.997 121.223 0.435 0.000 2.354 415 L HA 0.733 5.064 4.340 -0.015 0.000 0.269 415 L C -0.323 176.829 176.870 0.470 0.000 1.005 415 L CA -0.668 54.467 54.840 0.491 0.000 0.819 415 L CB 2.187 44.439 42.059 0.321 0.000 1.311 415 L HN 0.432 nan 8.230 nan 0.000 0.423 416 M N 3.850 123.642 119.600 0.319 0.000 2.072 416 M HA 0.404 4.875 4.480 -0.015 0.000 0.331 416 M C -0.460 175.980 176.300 0.233 0.000 1.004 416 M CA -0.710 54.672 55.300 0.137 0.000 0.952 416 M CB 1.651 34.183 32.600 -0.114 0.000 1.511 416 M HN 0.428 nan 8.290 nan 0.000 0.422 417 V N 1.742 121.771 119.914 0.193 0.000 3.093 417 V HA 0.604 4.716 4.120 -0.015 0.000 0.320 417 V C 0.426 176.613 176.094 0.155 0.000 1.093 417 V CA -1.138 61.258 62.300 0.161 0.000 1.016 417 V CB 1.564 33.461 31.823 0.122 0.000 1.096 417 V HN 0.896 nan 8.190 nan 0.000 0.452 418 L N 0.296 121.593 121.223 0.122 0.000 3.895 418 L HA -0.126 4.205 4.340 -0.015 0.000 0.511 418 L C 0.390 177.358 176.870 0.164 0.000 1.222 418 L CA 0.966 55.874 54.840 0.113 0.000 0.739 418 L CB -1.521 40.581 42.059 0.071 0.000 1.425 418 L HN 1.177 nan 8.230 nan 0.000 0.817 419 A N 0.609 123.566 122.820 0.228 0.000 2.350 419 A HA 0.800 5.112 4.320 -0.015 0.000 0.324 419 A C 0.401 178.188 177.584 0.339 0.000 1.118 419 A CA 0.145 52.371 52.037 0.314 0.000 0.783 419 A CB 1.397 20.664 19.000 0.444 0.000 1.236 419 A HN 0.481 nan 8.150 nan 0.000 0.457 420 S N 1.608 117.480 115.700 0.286 0.000 2.592 420 S HA 0.241 4.703 4.470 -0.015 0.000 0.271 420 S C 1.025 175.807 174.600 0.303 0.000 1.326 420 S CA 0.047 58.406 58.200 0.266 0.000 1.024 420 S CB 1.139 64.444 63.200 0.175 0.000 0.921 420 S HN 0.800 nan 8.310 nan 0.000 0.527 421 K N 2.202 122.778 120.400 0.293 0.000 2.052 421 K HA -0.244 4.067 4.320 -0.015 0.000 0.215 421 K C 0.967 177.637 176.600 0.117 0.000 1.053 421 K CA 2.459 58.857 56.287 0.184 0.000 0.934 421 K CB -0.427 32.189 32.500 0.192 0.000 0.717 421 K HN 0.815 nan 8.250 nan 0.000 0.450 422 N N -0.411 118.353 118.700 0.108 0.000 2.268 422 N HA 0.155 4.887 4.740 -0.015 0.000 0.204 422 N C -0.868 174.674 175.510 0.053 0.000 1.124 422 N CA 0.104 53.192 53.050 0.063 0.000 0.838 422 N CB 0.532 39.052 38.487 0.054 0.000 0.994 422 N HN 0.063 nan 8.380 nan 0.000 0.489 423 L N -0.421 120.858 121.223 0.094 0.000 4.040 423 L HA -0.274 4.057 4.340 -0.015 0.000 0.410 423 L C 0.792 177.791 176.870 0.216 0.000 1.187 423 L CA 0.776 55.700 54.840 0.140 0.000 0.956 423 L CB -1.771 40.246 42.059 -0.069 0.000 2.022 423 L HN 0.221 nan 8.230 nan 0.000 0.897 424 E N -0.350 119.925 120.200 0.126 0.000 2.152 424 E HA 0.010 4.352 4.350 -0.015 0.000 0.192 424 E C 0.478 177.080 176.600 0.003 0.000 0.983 424 E CA 1.141 57.580 56.400 0.065 0.000 0.818 424 E CB 0.101 29.828 29.700 0.044 0.000 0.758 424 E HN 0.590 nan 8.360 nan 0.000 0.467 425 E N -0.133 120.096 120.200 0.047 0.000 2.176 425 E HA 0.399 4.740 4.350 -0.015 0.000 0.267 425 E C -1.309 175.342 176.600 0.084 0.000 0.893 425 E CA -0.817 55.569 56.400 -0.023 0.000 0.761 425 E CB 1.412 31.133 29.700 0.035 0.000 1.133 425 E HN 0.062 nan 8.360 nan 0.000 0.409 426 Y N -1.704 118.600 120.300 0.006 0.000 2.565 426 Y HA 0.456 4.997 4.550 -0.014 0.000 0.330 426 Y C -1.108 174.781 175.900 -0.019 0.000 1.150 426 Y CA -1.187 56.914 58.100 0.002 0.000 1.055 426 Y CB 1.019 39.448 38.460 -0.051 0.000 1.337 426 Y HN 0.123 nan 8.280 nan 0.000 0.457 427 T N 2.615 117.273 114.554 0.174 0.000 2.772 427 T HA 0.520 4.861 4.350 -0.015 0.000 0.288 427 T C -0.673 174.133 174.700 0.177 0.000 0.994 427 T CA -0.866 61.298 62.100 0.106 0.000 0.951 427 T CB 0.716 69.609 68.868 0.043 0.000 0.933 427 T HN 0.727 nan 8.240 nan 0.000 0.447 428 S N 2.325 118.144 115.700 0.199 0.000 2.422 428 S HA 0.595 5.057 4.470 -0.015 0.000 0.308 428 S C -0.151 174.595 174.600 0.244 0.000 1.097 428 S CA -0.838 57.492 58.200 0.217 0.000 1.099 428 S CB 0.761 64.059 63.200 0.164 0.000 0.976 428 S HN 0.446 nan 8.310 nan 0.000 0.471 429 V N 5.118 125.168 119.914 0.226 0.000 2.384 429 V HA 0.680 4.791 4.120 -0.015 0.000 0.287 429 V C -0.623 175.502 176.094 0.052 0.000 1.020 429 V CA -0.624 61.700 62.300 0.041 0.000 0.850 429 V CB -0.062 31.760 31.823 -0.002 0.000 0.987 429 V HN 0.968 nan 8.190 nan 0.000 0.436 430 Y N 3.150 123.287 120.300 -0.272 0.000 2.725 430 Y HA 0.849 5.390 4.550 -0.015 0.000 0.333 430 Y C -1.880 173.574 175.900 -0.742 0.000 1.242 430 Y CA -2.061 55.744 58.100 -0.492 0.000 1.059 430 Y CB 1.179 39.484 38.460 -0.259 0.000 1.306 430 Y HN 0.326 nan 8.280 nan 0.000 0.454 431 F N 0.920 120.654 119.950 -0.360 0.000 2.556 431 F HA 0.832 5.350 4.527 -0.014 0.000 0.327 431 F C -0.075 175.473 175.800 -0.421 0.000 1.059 431 F CA -1.041 56.667 58.000 -0.487 0.000 0.953 431 F CB 2.281 40.815 39.000 -0.777 0.000 1.227 431 F HN 0.387 nan 8.300 nan 0.000 0.478 432 R N 1.711 122.217 120.500 0.011 0.000 2.725 432 R HA 0.737 5.068 4.340 -0.015 0.000 0.277 432 R C -1.597 174.630 176.300 -0.122 0.000 0.987 432 R CA -0.895 55.146 56.100 -0.098 0.000 0.901 432 R CB 2.816 33.109 30.300 -0.011 0.000 1.207 432 R HN 0.555 nan 8.270 nan 0.000 0.463 433 I N 2.302 122.717 120.570 -0.258 0.000 2.509 433 I HA 0.486 4.647 4.170 -0.015 0.000 0.293 433 I C -0.902 175.008 176.117 -0.345 0.000 1.020 433 I CA -0.641 60.580 61.300 -0.131 0.000 1.088 433 I CB 1.352 39.371 38.000 0.032 0.000 1.267 433 I HN 0.350 nan 8.210 nan 0.000 0.430 434 F N 2.923 123.006 119.950 0.221 0.000 2.611 434 F HA 0.534 5.052 4.527 -0.015 0.000 0.324 434 F C -0.111 175.764 175.800 0.126 0.000 1.061 434 F CA -0.979 57.119 58.000 0.162 0.000 0.954 434 F CB 1.479 40.550 39.000 0.119 0.000 1.301 434 F HN 0.179 nan 8.300 nan 0.000 0.482 435 K N 1.133 121.641 120.400 0.181 0.000 2.172 435 K HA 0.710 5.022 4.320 -0.015 0.000 0.276 435 K C -0.406 176.140 176.600 -0.090 0.000 1.013 435 K CA -0.694 55.490 56.287 -0.171 0.000 0.913 435 K CB 1.454 33.828 32.500 -0.210 0.000 1.055 435 K HN 0.672 nan 8.250 nan 0.000 0.461 436 A N 2.107 124.828 122.820 -0.165 0.000 2.304 436 A HA 0.233 4.544 4.320 -0.015 0.000 0.271 436 A C 0.213 177.727 177.584 -0.115 0.000 1.091 436 A CA -0.455 51.513 52.037 -0.115 0.000 0.812 436 A CB 0.371 19.303 19.000 -0.112 0.000 1.056 436 A HN 0.678 nan 8.150 nan 0.000 0.489 437 R N 0.501 120.940 120.500 -0.102 0.000 4.624 437 R HA 0.148 4.479 4.340 -0.015 0.000 0.214 437 R C -0.171 176.084 176.300 -0.075 0.000 2.026 437 R CA 0.542 56.590 56.100 -0.088 0.000 1.676 437 R CB -0.876 29.373 30.300 -0.085 0.000 1.291 437 R HN 0.778 nan 8.270 nan 0.000 0.739 438 Q N -1.559 118.193 119.800 -0.080 0.000 2.378 438 Q HA 0.348 4.679 4.340 -0.015 0.000 0.276 438 Q C 0.353 176.318 176.000 -0.059 0.000 1.083 438 Q CA -0.924 54.841 55.803 -0.064 0.000 0.856 438 Q CB 1.396 30.096 28.738 -0.064 0.000 1.383 438 Q HN 0.075 nan 8.270 nan 0.000 0.458 439 N N -0.194 118.480 118.700 -0.043 0.000 2.376 439 N HA -0.045 4.686 4.740 -0.015 0.000 0.177 439 N C 0.133 175.624 175.510 -0.032 0.000 1.024 439 N CA 0.498 53.528 53.050 -0.035 0.000 0.893 439 N CB 0.182 38.654 38.487 -0.025 0.000 0.980 439 N HN 0.562 nan 8.380 nan 0.000 0.439 440 S N 1.755 117.437 115.700 -0.031 0.000 2.548 440 S HA 0.101 4.563 4.470 -0.015 0.000 0.277 440 S C 0.306 174.880 174.600 -0.043 0.000 1.315 440 S CA -0.937 57.250 58.200 -0.023 0.000 1.050 440 S CB 0.243 63.435 63.200 -0.013 0.000 0.918 440 S HN 0.270 nan 8.310 nan 0.000 0.497 441 N N 2.883 121.568 118.700 -0.025 0.000 2.670 441 N HA 0.017 4.748 4.740 -0.015 0.000 0.296 441 N C -0.399 175.075 175.510 -0.060 0.000 1.216 441 N CA -0.178 52.834 53.050 -0.064 0.000 1.123 441 N CB 0.129 38.644 38.487 0.047 0.000 1.459 441 N HN 0.572 nan 8.380 nan 0.000 0.509 442 K N 2.289 122.604 120.400 -0.142 0.000 2.182 442 K HA 0.241 4.552 4.320 -0.015 0.000 0.262 442 K C -1.159 175.317 176.600 -0.206 0.000 0.957 442 K CA -0.583 55.673 56.287 -0.052 0.000 0.842 442 K CB 1.047 33.539 32.500 -0.013 0.000 1.099 442 K HN 0.266 nan 8.250 nan 0.000 0.438 443 Y N 1.028 121.368 120.300 0.066 0.000 2.387 443 Y HA 0.312 4.853 4.550 -0.015 0.000 0.330 443 Y C 0.003 175.950 175.900 0.078 0.000 1.133 443 Y CA -0.997 57.151 58.100 0.080 0.000 1.152 443 Y CB 1.823 40.328 38.460 0.076 0.000 1.215 443 Y HN 0.098 nan 8.280 nan 0.000 0.466 444 V N 4.068 124.136 119.914 0.257 0.000 2.347 444 V HA 0.280 4.391 4.120 -0.015 0.000 0.280 444 V C -0.491 175.801 176.094 0.331 0.000 1.021 444 V CA -0.881 61.546 62.300 0.212 0.000 0.847 444 V CB 1.098 33.009 31.823 0.146 0.000 0.990 444 V HN 0.503 nan 8.190 nan 0.000 0.444 445 V N 6.575 126.650 119.914 0.270 0.000 2.383 445 V HA 0.374 4.485 4.120 -0.015 0.000 0.275 445 V C -0.127 176.201 176.094 0.390 0.000 1.036 445 V CA -0.455 62.002 62.300 0.260 0.000 0.889 445 V CB 1.408 33.305 31.823 0.122 0.000 0.985 445 V HN 0.648 nan 8.190 nan 0.000 0.459 446 L N 6.258 127.720 121.223 0.399 0.000 2.295 446 L HA 0.635 4.967 4.340 -0.015 0.000 0.285 446 L C -0.328 176.663 176.870 0.203 0.000 1.035 446 L CA -0.064 54.977 54.840 0.334 0.000 0.806 446 L CB 1.322 43.620 42.059 0.398 0.000 1.214 446 L HN 0.771 nan 8.230 nan 0.000 0.426 447 M N 5.419 125.036 119.600 0.028 0.000 2.227 447 M HA 0.501 4.972 4.480 -0.015 0.000 0.335 447 M C -1.579 174.507 176.300 -0.356 0.000 1.053 447 M CA -0.232 54.948 55.300 -0.201 0.000 0.973 447 M CB 0.981 33.507 32.600 -0.123 0.000 1.623 447 M HN 0.706 nan 8.290 nan 0.000 0.434 448 c N 1.787 120.023 118.600 -0.607 0.000 2.529 448 c HA 0.696 5.257 4.570 -0.015 0.000 0.329 448 c C 0.091 173.876 174.090 -0.508 0.000 1.194 448 c CA -0.726 55.237 56.329 -0.610 0.000 1.779 448 c CB 1.837 43.780 42.510 -0.945 0.000 2.322 448 c HN 0.834 nan 8.230 nan 0.000 0.500 449 S N 1.570 117.104 115.700 -0.277 0.000 2.406 449 S HA 0.213 4.674 4.470 -0.015 0.000 0.224 449 S C -0.955 173.564 174.600 -0.136 0.000 1.426 449 S CA -0.214 57.895 58.200 -0.151 0.000 1.179 449 S CB -0.247 62.942 63.200 -0.018 0.000 1.042 449 S HN 0.819 nan 8.310 nan 0.000 0.479 450 D N 3.207 123.555 120.400 -0.086 0.000 2.295 450 D HA 0.191 4.823 4.640 -0.015 0.000 0.248 450 D C 0.265 176.535 176.300 -0.050 0.000 1.154 450 D CA -0.118 53.860 54.000 -0.038 0.000 0.857 450 D CB 1.014 41.894 40.800 0.132 0.000 1.117 450 D HN 0.644 nan 8.370 nan 0.000 0.468 451 Q N 2.026 121.747 119.800 -0.132 0.000 2.129 451 Q HA 0.081 4.412 4.340 -0.015 0.000 0.274 451 Q C 0.586 176.493 176.000 -0.154 0.000 0.854 451 Q CA -0.292 55.428 55.803 -0.139 0.000 1.123 451 Q CB -0.100 28.552 28.738 -0.143 0.000 1.226 451 Q HN 0.335 nan 8.270 nan 0.000 0.454 452 S N 0.252 115.866 115.700 -0.144 0.000 2.461 452 S HA 0.015 4.476 4.470 -0.015 0.000 0.228 452 S C 1.648 176.143 174.600 -0.174 0.000 1.005 452 S CA 0.502 58.620 58.200 -0.136 0.000 0.942 452 S CB -0.023 63.117 63.200 -0.101 0.000 0.776 452 S HN 0.259 nan 8.310 nan 0.000 0.514 453 R N 0.757 121.093 120.500 -0.274 0.000 2.507 453 R HA 0.432 4.764 4.340 -0.015 0.000 0.298 453 R C 1.752 177.796 176.300 -0.428 0.000 0.999 453 R CA 0.254 56.091 56.100 -0.438 0.000 1.082 453 R CB -0.463 29.334 30.300 -0.838 0.000 1.246 453 R HN 0.350 nan 8.270 nan 0.000 0.553 454 S N -1.374 114.174 115.700 -0.254 0.000 2.368 454 S HA 0.059 4.520 4.470 -0.015 0.000 0.224 454 S C 0.489 175.032 174.600 -0.096 0.000 1.029 454 S CA 1.110 59.212 58.200 -0.162 0.000 0.988 454 S CB 0.036 63.168 63.200 -0.114 0.000 0.838 454 S HN 0.318 nan 8.310 nan 0.000 0.462 455 S N -1.248 114.406 115.700 -0.078 0.000 2.541 455 S HA 0.508 4.969 4.470 -0.015 0.000 0.271 455 S C 0.207 174.790 174.600 -0.028 0.000 1.133 455 S CA -0.733 57.454 58.200 -0.021 0.000 0.876 455 S CB 1.000 64.210 63.200 0.016 0.000 1.105 455 S HN 0.251 nan 8.310 nan 0.000 0.470 456 L N 1.898 123.121 121.223 0.000 0.000 2.313 456 L HA 0.214 4.545 4.340 -0.015 0.000 0.214 456 L C 1.254 178.123 176.870 -0.001 0.000 1.119 456 L CA 0.528 55.366 54.840 -0.003 0.000 0.809 456 L CB -0.105 41.962 42.059 0.013 0.000 0.933 456 L HN 0.521 nan 8.230 nan 0.000 0.449 457 K N 1.528 121.935 120.400 0.012 0.000 2.436 457 K HA -0.089 4.222 4.320 -0.015 0.000 0.282 457 K C 0.821 177.406 176.600 -0.025 0.000 1.044 457 K CA 0.577 56.862 56.287 -0.002 0.000 1.028 457 K CB 1.022 33.523 32.500 0.001 0.000 0.919 457 K HN 0.186 nan 8.250 nan 0.000 0.474 458 E N 1.906 122.088 120.200 -0.030 0.000 2.170 458 E HA -0.141 4.201 4.350 -0.015 0.000 0.191 458 E C 0.177 176.749 176.600 -0.047 0.000 0.981 458 E CA 0.977 57.355 56.400 -0.037 0.000 0.830 458 E CB 0.322 30.003 29.700 -0.031 0.000 0.775 458 E HN 0.638 nan 8.360 nan 0.000 0.470 459 D N -0.358 120.009 120.400 -0.054 0.000 2.336 459 D HA -0.000 4.631 4.640 -0.015 0.000 0.228 459 D C 0.112 176.361 176.300 -0.085 0.000 1.120 459 D CA -0.234 53.728 54.000 -0.064 0.000 0.839 459 D CB -0.055 40.708 40.800 -0.062 0.000 0.932 459 D HN -0.153 nan 8.370 nan 0.000 0.509 460 N N 1.285 119.935 118.700 -0.084 0.000 2.482 460 N HA 0.024 4.756 4.740 -0.015 0.000 0.260 460 N C -0.427 175.051 175.510 -0.054 0.000 1.236 460 N CA -0.053 52.947 53.050 -0.083 0.000 0.938 460 N CB 0.644 39.112 38.487 -0.030 0.000 1.128 460 N HN 0.180 nan 8.380 nan 0.000 0.448 461 D N 1.380 121.759 120.400 -0.035 0.000 2.344 461 D HA 0.021 4.653 4.640 -0.015 0.000 0.253 461 D C 0.013 176.282 176.300 -0.052 0.000 1.255 461 D CA 0.132 54.113 54.000 -0.032 0.000 0.894 461 D CB 0.353 41.149 40.800 -0.007 0.000 1.067 461 D HN 0.194 nan 8.370 nan 0.000 0.492 462 K N 2.513 122.861 120.400 -0.085 0.000 2.446 462 K HA 0.085 4.396 4.320 -0.015 0.000 0.203 462 K C 0.208 176.689 176.600 -0.199 0.000 1.027 462 K CA -0.216 55.995 56.287 -0.127 0.000 1.166 462 K CB -0.043 32.393 32.500 -0.106 0.000 0.869 462 K HN 0.324 nan 8.250 nan 0.000 0.504 463 T N 2.672 117.092 114.554 -0.224 0.000 2.866 463 T HA -0.017 4.324 4.350 -0.015 0.000 0.293 463 T C 0.384 174.720 174.700 -0.607 0.000 1.005 463 T CA 0.862 62.779 62.100 -0.305 0.000 1.162 463 T CB 0.385 69.145 68.868 -0.181 0.000 0.968 463 T HN 0.071 nan 8.240 nan 0.000 0.530 464 T N 4.458 118.757 114.554 -0.425 0.000 2.817 464 T HA 0.371 4.713 4.350 -0.015 0.000 0.293 464 T C -0.448 174.024 174.700 -0.380 0.000 0.964 464 T CA -0.266 61.582 62.100 -0.420 0.000 1.085 464 T CB 0.070 68.813 68.868 -0.208 0.000 0.921 464 T HN 0.333 nan 8.240 nan 0.000 0.502 465 Y N 0.925 121.164 120.300 -0.102 0.000 2.419 465 Y HA 0.702 5.243 4.550 -0.016 0.000 0.328 465 Y C 0.808 176.606 175.900 -0.169 0.000 1.162 465 Y CA -1.280 56.752 58.100 -0.114 0.000 1.174 465 Y CB 1.602 40.004 38.460 -0.096 0.000 1.228 465 Y HN 0.799 nan 8.280 nan 0.000 0.473 466 G N -0.347 108.447 108.800 -0.010 0.000 2.718 466 G HA2 0.762 4.713 3.960 -0.015 0.000 0.295 466 G HA3 0.762 4.713 3.960 -0.015 0.000 0.295 466 G C -1.991 172.717 174.900 -0.320 0.000 1.421 466 G CA -0.586 44.398 45.100 -0.193 0.000 0.902 466 G HN 0.857 nan 8.290 nan 0.000 0.501 467 A N 0.407 122.955 122.820 -0.453 0.000 2.604 467 A HA 0.805 5.116 4.320 -0.015 0.000 0.295 467 A C -1.383 175.903 177.584 -0.496 0.000 1.067 467 A CA -0.774 50.856 52.037 -0.677 0.000 0.683 467 A CB 0.913 19.480 19.000 -0.722 0.000 1.281 467 A HN 0.680 nan 8.150 nan 0.000 0.407 468 F N 0.736 120.536 119.950 -0.250 0.000 2.379 468 F HA 0.550 5.069 4.527 -0.014 0.000 0.332 468 F C 0.312 176.081 175.800 -0.051 0.000 1.096 468 F CA -0.569 57.383 58.000 -0.079 0.000 1.105 468 F CB 1.859 40.833 39.000 -0.043 0.000 1.189 468 F HN 0.302 nan 8.300 nan 0.000 0.515 469 V N 1.003 121.071 119.914 0.256 0.000 2.487 469 V HA 0.157 4.269 4.120 -0.015 0.000 0.298 469 V C -0.693 175.497 176.094 0.158 0.000 1.028 469 V CA -0.860 61.552 62.300 0.188 0.000 0.860 469 V CB 1.645 33.598 31.823 0.216 0.000 0.991 469 V HN 0.612 nan 8.190 nan 0.000 0.427 470 D N 4.997 125.477 120.400 0.134 0.000 2.619 470 D HA 0.360 4.991 4.640 -0.015 0.000 0.224 470 D C -0.153 176.205 176.300 0.097 0.000 1.133 470 D CA 0.048 54.112 54.000 0.108 0.000 1.017 470 D CB -0.228 40.634 40.800 0.102 0.000 1.077 470 D HN 0.628 nan 8.370 nan 0.000 0.503 471 I N -1.821 118.802 120.570 0.089 0.000 2.828 471 I HA 0.500 4.662 4.170 -0.015 0.000 0.302 471 I C -0.459 175.698 176.117 0.067 0.000 1.101 471 I CA -1.227 60.114 61.300 0.068 0.000 1.031 471 I CB 1.970 39.998 38.000 0.047 0.000 1.231 471 I HN -0.193 nan 8.210 nan 0.000 0.427 472 N N 4.559 123.298 118.700 0.066 0.000 2.422 472 N HA 0.349 5.080 4.740 -0.015 0.000 0.264 472 N C -2.033 173.509 175.510 0.054 0.000 1.063 472 N CA -1.704 51.399 53.050 0.089 0.000 0.959 472 N CB 1.687 40.229 38.487 0.091 0.000 1.087 472 N HN 0.460 nan 8.380 nan 0.000 0.483 473 P HA 0.068 nan 4.420 nan 0.000 0.245 473 P C 0.308 177.511 177.300 -0.161 0.000 1.212 473 P CA 0.686 63.724 63.100 -0.102 0.000 0.774 473 P CB 0.263 31.848 31.700 -0.191 0.000 0.999 474 H N -1.015 117.974 119.070 -0.135 0.000 2.357 474 H HA -0.004 4.543 4.556 -0.015 0.000 0.301 474 H C 0.935 176.223 175.328 -0.068 0.000 1.082 474 H CA 1.219 57.202 56.048 -0.108 0.000 1.342 474 H CB -0.327 29.391 29.762 -0.074 0.000 1.389 474 H HN 0.172 nan 8.280 nan 0.000 0.511 475 Q N 1.011 120.856 119.800 0.076 0.000 2.256 475 Q HA 0.213 4.544 4.340 -0.015 0.000 0.232 475 Q C -2.321 173.683 176.000 0.006 0.000 0.965 475 Q CA -2.082 53.740 55.803 0.032 0.000 0.908 475 Q CB 0.481 29.239 28.738 0.033 0.000 1.209 475 Q HN 0.172 nan 8.270 nan 0.000 0.489 476 P HA 0.036 nan 4.420 nan 0.000 0.271 476 P C -1.141 176.177 177.300 0.030 0.000 1.216 476 P CA -0.263 62.847 63.100 0.016 0.000 0.771 476 P CB 0.507 32.215 31.700 0.014 0.000 0.864 477 L N 2.472 123.723 121.223 0.046 0.000 2.361 477 L HA 0.199 4.530 4.340 -0.015 0.000 0.278 477 L C 1.247 178.210 176.870 0.155 0.000 1.113 477 L CA 0.462 55.292 54.840 -0.015 0.000 0.849 477 L CB -0.067 41.842 42.059 -0.250 0.000 1.155 477 L HN 0.366 nan 8.230 nan 0.000 0.452 478 S N 4.623 120.421 115.700 0.163 0.000 2.499 478 S HA 0.689 5.151 4.470 -0.015 0.000 0.279 478 S C -0.727 174.154 174.600 0.468 0.000 1.219 478 S CA -0.596 57.764 58.200 0.266 0.000 1.062 478 S CB 0.565 63.881 63.200 0.194 0.000 0.978 478 S HN 0.488 nan 8.310 nan 0.000 0.489 479 L N 5.217 126.731 121.223 0.486 0.000 2.439 479 L HA 0.623 4.954 4.340 -0.015 0.000 0.270 479 L C -0.514 176.582 176.870 0.377 0.000 0.972 479 L CA -0.350 54.789 54.840 0.498 0.000 0.836 479 L CB 1.796 44.186 42.059 0.552 0.000 1.255 479 L HN 0.863 nan 8.230 nan 0.000 0.404 480 R N 4.069 124.807 120.500 0.397 0.000 2.664 480 R HA 0.956 5.288 4.340 -0.015 0.000 0.286 480 R C -1.507 174.979 176.300 0.310 0.000 0.967 480 R CA -0.386 55.911 56.100 0.329 0.000 0.933 480 R CB 1.855 32.316 30.300 0.268 0.000 1.146 480 R HN 0.788 nan 8.270 nan 0.000 0.468 481 A N 4.959 127.930 122.820 0.251 0.000 2.414 481 A HA 0.371 4.682 4.320 -0.015 0.000 0.286 481 A C -1.251 176.463 177.584 0.217 0.000 1.073 481 A CA -0.696 51.474 52.037 0.221 0.000 0.727 481 A CB 1.049 20.145 19.000 0.161 0.000 1.215 481 A HN 0.666 nan 8.150 nan 0.000 0.430 482 L N 3.146 124.523 121.223 0.256 0.000 2.313 482 L HA 0.412 4.743 4.340 -0.015 0.000 0.282 482 L C -0.531 176.486 176.870 0.245 0.000 1.092 482 L CA 0.055 55.069 54.840 0.290 0.000 0.831 482 L CB 0.800 43.081 42.059 0.370 0.000 1.159 482 L HN 0.578 nan 8.230 nan 0.000 0.442 483 I N 3.452 124.168 120.570 0.242 0.000 2.355 483 I HA 0.245 4.406 4.170 -0.015 0.000 0.288 483 I C -0.499 175.667 176.117 0.082 0.000 0.999 483 I CA -0.096 61.275 61.300 0.119 0.000 1.163 483 I CB 1.479 39.532 38.000 0.088 0.000 1.316 483 I HN 0.468 nan 8.210 nan 0.000 0.454 484 D N 6.113 126.454 120.400 -0.099 0.000 2.552 484 D HA 0.220 4.851 4.640 -0.015 0.000 0.285 484 D C 0.665 176.855 176.300 -0.183 0.000 1.206 484 D CA -0.049 53.794 54.000 -0.261 0.000 0.826 484 D CB 0.136 40.601 40.800 -0.559 0.000 1.179 484 D HN 0.613 nan 8.370 nan 0.000 0.508 485 H N 0.306 119.368 119.070 -0.014 0.000 4.793 485 H HA -0.269 4.279 4.556 -0.013 0.000 0.067 485 H C 1.023 176.363 175.328 0.020 0.000 0.575 485 H CA 2.106 58.172 56.048 0.030 0.000 1.074 485 H CB -1.575 28.217 29.762 0.050 0.000 0.820 485 H HN 0.455 nan 8.280 nan 0.000 0.816 486 S N 0.976 116.716 115.700 0.066 0.000 2.650 486 S HA 0.529 4.991 4.470 -0.015 0.000 0.240 486 S C 0.241 174.666 174.600 -0.292 0.000 1.007 486 S CA 0.358 58.448 58.200 -0.183 0.000 0.984 486 S CB 1.475 64.563 63.200 -0.187 0.000 0.910 486 S HN 0.392 nan 8.310 nan 0.000 0.509 487 V N 1.159 120.936 119.914 -0.230 0.000 2.733 487 V HA 0.776 4.887 4.120 -0.015 0.000 0.306 487 V C -1.190 174.795 176.094 -0.182 0.000 1.084 487 V CA -0.588 61.559 62.300 -0.256 0.000 0.905 487 V CB 1.899 33.476 31.823 -0.410 0.000 1.010 487 V HN 0.388 nan 8.190 nan 0.000 0.424 488 V N 5.814 125.664 119.914 -0.106 0.000 2.495 488 V HA 0.705 4.816 4.120 -0.015 0.000 0.298 488 V C -0.471 175.601 176.094 -0.036 0.000 1.031 488 V CA -0.131 62.148 62.300 -0.035 0.000 0.871 488 V CB 1.909 33.729 31.823 -0.005 0.000 0.988 488 V HN 1.000 nan 8.190 nan 0.000 0.432 489 E N 4.620 124.829 120.200 0.014 0.000 2.101 489 E HA 0.413 4.755 4.350 -0.015 0.000 0.260 489 E C -0.691 175.799 176.600 -0.183 0.000 0.897 489 E CA -0.319 56.030 56.400 -0.086 0.000 0.744 489 E CB 1.568 31.334 29.700 0.110 0.000 1.140 489 E HN 0.761 nan 8.360 nan 0.000 0.419 490 S N 2.644 118.155 115.700 -0.316 0.000 2.499 490 S HA 0.422 4.884 4.470 -0.015 0.000 0.279 490 S C -0.581 173.732 174.600 -0.478 0.000 1.219 490 S CA -0.435 57.635 58.200 -0.216 0.000 1.062 490 S CB 0.301 63.420 63.200 -0.136 0.000 0.978 490 S HN 0.282 nan 8.310 nan 0.000 0.489 491 F N 1.363 121.345 119.950 0.054 0.000 2.460 491 F HA 0.577 5.095 4.527 -0.015 0.000 0.341 491 F C 0.783 176.725 175.800 0.235 0.000 1.130 491 F CA -0.631 57.444 58.000 0.125 0.000 0.962 491 F CB 1.694 40.748 39.000 0.090 0.000 1.171 491 F HN 0.652 nan 8.300 nan 0.000 0.436 492 G N 0.493 109.516 108.800 0.372 0.000 2.400 492 G HA2 0.470 4.421 3.960 -0.015 0.000 0.333 492 G HA3 0.470 4.421 3.960 -0.015 0.000 0.333 492 G C 0.436 175.577 174.900 0.402 0.000 1.143 492 G CA -0.565 44.805 45.100 0.450 0.000 0.914 492 G HN 1.139 nan 8.290 nan 0.000 0.480 493 G N 0.944 109.965 108.800 0.368 0.000 2.366 493 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.299 493 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.299 493 G C 0.671 175.693 174.900 0.203 0.000 1.020 493 G CA 0.631 45.866 45.100 0.225 0.000 1.026 493 G HN 1.081 nan 8.290 nan 0.000 0.512 494 K N -1.950 118.595 120.400 0.241 0.000 3.156 494 K HA -0.249 4.063 4.320 -0.015 0.000 0.266 494 K C 1.605 178.308 176.600 0.172 0.000 0.966 494 K CA 1.824 58.158 56.287 0.078 0.000 0.719 494 K CB -1.558 30.857 32.500 -0.143 0.000 1.333 494 K HN 2.411 nan 8.250 nan 0.000 0.468 495 G N -0.618 108.472 108.800 0.484 0.000 2.176 495 G HA2 -0.327 3.624 3.960 -0.015 0.000 0.232 495 G HA3 -0.327 3.624 3.960 -0.015 0.000 0.232 495 G C 0.814 175.849 174.900 0.225 0.000 0.986 495 G CA 0.462 45.840 45.100 0.463 0.000 0.643 495 G HN 0.450 nan 8.290 nan 0.000 0.522 496 R N 0.243 120.860 120.500 0.196 0.000 2.193 496 R HA 0.469 4.801 4.340 -0.015 0.000 0.213 496 R C 1.200 177.612 176.300 0.186 0.000 1.055 496 R CA 1.341 57.530 56.100 0.150 0.000 0.995 496 R CB 0.140 30.523 30.300 0.137 0.000 0.893 496 R HN 0.801 nan 8.270 nan 0.000 0.459 497 A N -0.100 122.846 122.820 0.210 0.000 2.427 497 A HA 0.513 4.825 4.320 -0.015 0.000 0.298 497 A C -1.167 176.492 177.584 0.126 0.000 1.036 497 A CA -0.775 51.366 52.037 0.173 0.000 0.701 497 A CB 1.216 20.272 19.000 0.095 0.000 1.250 497 A HN 0.187 nan 8.150 nan 0.000 0.412 498 C N 2.203 121.538 119.300 0.059 0.000 2.408 498 C HA 0.766 5.217 4.460 -0.015 0.000 0.321 498 C C -0.204 174.655 174.990 -0.219 0.000 1.245 498 C CA -0.539 58.344 59.018 -0.224 0.000 1.523 498 C CB 0.111 27.668 27.740 -0.306 0.000 2.178 498 C HN 0.704 nan 8.230 nan 0.000 0.488 499 I N 2.424 122.802 120.570 -0.319 0.000 2.447 499 I HA 0.336 4.497 4.170 -0.015 0.000 0.287 499 I C -0.103 175.859 176.117 -0.258 0.000 1.023 499 I CA 0.201 61.363 61.300 -0.231 0.000 1.083 499 I CB 1.982 39.913 38.000 -0.115 0.000 1.245 499 I HN 0.624 nan 8.210 nan 0.000 0.434 500 T N 4.314 118.725 114.554 -0.238 0.000 2.829 500 T HA 0.574 4.915 4.350 -0.015 0.000 0.282 500 T C -0.080 174.565 174.700 -0.093 0.000 0.990 500 T CA -0.622 61.391 62.100 -0.146 0.000 1.028 500 T CB 1.383 70.213 68.868 -0.063 0.000 0.951 500 T HN 0.709 nan 8.240 nan 0.000 0.460 501 S N 2.693 118.404 115.700 0.019 0.000 2.627 501 S HA 0.798 5.259 4.470 -0.015 0.000 0.283 501 S C -1.305 173.306 174.600 0.018 0.000 1.127 501 S CA -1.288 57.019 58.200 0.179 0.000 0.863 501 S CB 1.849 65.173 63.200 0.207 0.000 1.121 501 S HN 0.446 nan 8.310 nan 0.000 0.479 502 R N 0.615 121.123 120.500 0.013 0.000 2.513 502 R HA 0.745 5.076 4.340 -0.015 0.000 0.301 502 R C -1.674 174.442 176.300 -0.306 0.000 0.968 502 R CA -0.671 55.331 56.100 -0.165 0.000 0.872 502 R CB 1.656 31.920 30.300 -0.060 0.000 1.177 502 R HN 0.596 nan 8.270 nan 0.000 0.444 503 V N 4.133 123.680 119.914 -0.611 0.000 2.686 503 V HA 0.399 4.511 4.120 -0.015 0.000 0.306 503 V C -1.322 174.325 176.094 -0.745 0.000 1.065 503 V CA -0.713 61.309 62.300 -0.463 0.000 0.894 503 V CB 2.058 33.761 31.823 -0.200 0.000 1.004 503 V HN 0.667 nan 8.190 nan 0.000 0.424 504 Y N 4.841 125.005 120.300 -0.227 0.000 2.562 504 Y HA 0.412 4.956 4.550 -0.011 0.000 0.363 504 Y C -2.483 173.342 175.900 -0.126 0.000 0.991 504 Y CA -2.597 55.194 58.100 -0.515 0.000 1.121 504 Y CB 0.825 38.786 38.460 -0.832 0.000 1.159 504 Y HN 0.471 nan 8.280 nan 0.000 0.651 505 P HA 0.108 nan 4.420 nan 0.000 0.272 505 P C 0.571 178.056 177.300 0.308 0.000 1.223 505 P CA -0.209 63.018 63.100 0.213 0.000 0.784 505 P CB 1.310 33.118 31.700 0.179 0.000 0.923 506 K N 0.991 121.506 120.400 0.192 0.000 2.334 506 K HA 0.160 4.471 4.320 -0.015 0.000 0.195 506 K C 1.475 178.145 176.600 0.117 0.000 1.045 506 K CA 0.653 57.039 56.287 0.166 0.000 1.004 506 K CB 0.073 32.644 32.500 0.118 0.000 0.837 506 K HN 0.366 nan 8.250 nan 0.000 0.510 507 L N 0.113 121.403 121.223 0.112 0.000 2.347 507 L HA 0.199 4.530 4.340 -0.015 0.000 0.196 507 L C 0.971 177.908 176.870 0.111 0.000 1.072 507 L CA 0.050 54.950 54.840 0.100 0.000 0.817 507 L CB 0.023 42.140 42.059 0.097 0.000 1.029 507 L HN -0.106 nan 8.230 nan 0.000 0.478 508 A N 1.995 124.892 122.820 0.129 0.000 2.981 508 A HA 0.383 4.694 4.320 -0.015 0.000 0.280 508 A C -0.114 177.549 177.584 0.131 0.000 1.797 508 A CA 0.096 52.212 52.037 0.132 0.000 1.456 508 A CB -1.651 17.436 19.000 0.145 0.000 1.057 508 A HN 0.375 nan 8.150 nan 0.000 0.602 509 I N -2.326 118.306 120.570 0.104 0.000 2.686 509 I HA 0.799 4.960 4.170 -0.015 0.000 0.295 509 I C 0.865 177.029 176.117 0.078 0.000 1.114 509 I CA -0.410 60.951 61.300 0.101 0.000 1.038 509 I CB 1.551 39.580 38.000 0.049 0.000 1.238 509 I HN 0.665 nan 8.210 nan 0.000 0.420 510 G N 4.384 113.256 108.800 0.120 0.000 2.702 510 G HA2 -0.474 3.477 3.960 -0.015 0.000 0.342 510 G HA3 -0.474 3.477 3.960 -0.015 0.000 0.342 510 G C 0.902 175.831 174.900 0.049 0.000 1.258 510 G CA 1.258 46.422 45.100 0.106 0.000 0.990 510 G HN 1.012 nan 8.290 nan 0.000 0.548 511 K N 0.407 120.823 120.400 0.027 0.000 2.218 511 K HA 0.023 4.334 4.320 -0.015 0.000 0.205 511 K C 2.203 178.785 176.600 -0.030 0.000 1.046 511 K CA 2.029 58.317 56.287 0.002 0.000 0.933 511 K CB -0.353 32.155 32.500 0.013 0.000 0.728 511 K HN 0.283 nan 8.250 nan 0.000 0.454 512 S N 0.122 115.816 115.700 -0.009 0.000 2.573 512 S HA 0.122 4.583 4.470 -0.015 0.000 0.244 512 S C -0.742 173.845 174.600 -0.022 0.000 0.984 512 S CA -0.190 58.010 58.200 -0.000 0.000 1.001 512 S CB 0.302 63.535 63.200 0.055 0.000 0.788 512 S HN 0.375 nan 8.310 nan 0.000 0.456 513 S N 1.235 116.858 115.700 -0.129 0.000 2.503 513 S HA 0.664 5.125 4.470 -0.015 0.000 0.301 513 S C -0.686 173.684 174.600 -0.383 0.000 1.087 513 S CA -0.829 57.310 58.200 -0.102 0.000 1.042 513 S CB 1.486 64.687 63.200 0.002 0.000 1.043 513 S HN 0.406 nan 8.310 nan 0.000 0.489 514 H N 0.396 119.478 119.070 0.020 0.000 2.927 514 H HA 0.715 5.262 4.556 -0.014 0.000 0.316 514 H C -1.083 174.245 175.328 -0.001 0.000 1.403 514 H CA -1.083 54.902 56.048 -0.105 0.000 1.288 514 H CB 1.017 30.588 29.762 -0.319 0.000 1.944 514 H HN 0.614 nan 8.280 nan 0.000 0.629 515 L N 0.711 122.003 121.223 0.114 0.000 1.566 515 L HA -0.123 4.208 4.340 -0.015 0.000 0.686 515 L C -1.885 174.788 176.870 -0.329 0.000 1.130 515 L CA 0.191 55.002 54.840 -0.048 0.000 1.411 515 L CB -1.396 40.620 42.059 -0.071 0.000 2.252 515 L HN 0.470 nan 8.230 nan 0.000 1.018 516 F N 1.241 121.222 119.950 0.053 0.000 2.576 516 F HA 0.847 5.365 4.527 -0.015 0.000 0.313 516 F C 0.660 176.544 175.800 0.140 0.000 1.078 516 F CA -0.024 58.002 58.000 0.042 0.000 0.921 516 F CB 1.914 40.912 39.000 -0.003 0.000 1.232 516 F HN 0.358 nan 8.300 nan 0.000 0.459 517 A N 2.527 125.558 122.820 0.352 0.000 2.295 517 A HA 0.891 5.202 4.320 -0.015 0.000 0.318 517 A C -1.212 176.619 177.584 0.412 0.000 1.134 517 A CA -0.368 51.897 52.037 0.379 0.000 0.827 517 A CB 0.588 19.755 19.000 0.279 0.000 1.136 517 A HN 0.796 nan 8.150 nan 0.000 0.493 518 F N -0.281 119.721 119.950 0.086 0.000 2.711 518 F HA 0.799 5.318 4.527 -0.014 0.000 0.313 518 F C -1.155 174.562 175.800 -0.138 0.000 1.141 518 F CA -1.090 56.846 58.000 -0.107 0.000 0.941 518 F CB 1.775 40.532 39.000 -0.404 0.000 1.349 518 F HN 0.472 nan 8.300 nan 0.000 0.464 519 N N 0.768 119.326 118.700 -0.236 0.000 2.752 519 N HA 0.256 4.988 4.740 -0.015 0.000 0.268 519 N C -1.814 173.749 175.510 0.088 0.000 1.190 519 N CA -0.570 52.345 53.050 -0.225 0.000 0.897 519 N CB 0.495 38.917 38.487 -0.107 0.000 1.515 519 N HN 0.811 nan 8.380 nan 0.000 0.567 520 Y N 0.693 120.988 120.300 -0.008 0.000 2.555 520 Y HA 0.365 4.906 4.550 -0.015 0.000 0.259 520 Y C 1.657 177.487 175.900 -0.115 0.000 1.179 520 Y CA -0.828 57.251 58.100 -0.035 0.000 1.230 520 Y CB 1.016 39.463 38.460 -0.021 0.000 1.146 520 Y HN 0.491 nan 8.280 nan 0.000 0.526 521 G N -0.762 108.060 108.800 0.036 0.000 2.599 521 G HA2 0.010 3.961 3.960 -0.015 0.000 0.264 521 G HA3 0.010 3.961 3.960 -0.015 0.000 0.264 521 G C -0.122 174.769 174.900 -0.015 0.000 1.200 521 G CA -0.202 44.880 45.100 -0.030 0.000 0.896 521 G HN 0.200 nan 8.290 nan 0.000 0.536 522 Y N -0.504 119.818 120.300 0.036 0.000 2.224 522 Y HA -0.031 4.511 4.550 -0.014 0.000 0.289 522 Y C 1.962 177.867 175.900 0.007 0.000 1.146 522 Y CA 1.073 59.187 58.100 0.023 0.000 1.182 522 Y CB 0.074 38.546 38.460 0.020 0.000 0.983 522 Y HN 0.214 nan 8.280 nan 0.000 0.524 523 Q N 0.307 120.200 119.800 0.155 0.000 2.230 523 Q HA 0.264 4.596 4.340 -0.015 0.000 0.253 523 Q C 0.016 176.017 176.000 0.001 0.000 0.919 523 Q CA -0.438 55.401 55.803 0.059 0.000 0.908 523 Q CB 1.588 30.341 28.738 0.025 0.000 1.245 523 Q HN 0.216 nan 8.270 nan 0.000 0.437 524 S N 0.203 115.893 115.700 -0.016 0.000 2.448 524 S HA 0.410 4.872 4.470 -0.015 0.000 0.279 524 S C 0.418 174.956 174.600 -0.103 0.000 1.195 524 S CA -0.772 57.403 58.200 -0.042 0.000 1.051 524 S CB 0.161 63.351 63.200 -0.016 0.000 0.948 524 S HN 0.414 nan 8.310 nan 0.000 0.493 525 V N 0.287 120.095 119.914 -0.177 0.000 2.716 525 V HA 0.636 4.747 4.120 -0.015 0.000 0.304 525 V C -0.585 175.424 176.094 -0.142 0.000 1.053 525 V CA -1.020 61.117 62.300 -0.272 0.000 0.984 525 V CB 0.931 32.346 31.823 -0.680 0.000 1.021 525 V HN 0.732 nan 8.190 nan 0.000 0.467 526 D N 1.762 122.098 120.400 -0.107 0.000 2.177 526 D HA 0.512 5.143 4.640 -0.015 0.000 0.247 526 D C -0.421 175.893 176.300 0.023 0.000 1.063 526 D CA -0.159 53.820 54.000 -0.034 0.000 0.867 526 D CB 1.849 42.623 40.800 -0.044 0.000 1.168 526 D HN 0.542 nan 8.370 nan 0.000 0.445 527 V N 3.917 123.844 119.914 0.022 0.000 2.372 527 V HA 0.062 4.173 4.120 -0.015 0.000 0.261 527 V C 1.325 177.369 176.094 -0.083 0.000 1.055 527 V CA -0.139 62.126 62.300 -0.058 0.000 0.930 527 V CB 0.837 32.628 31.823 -0.055 0.000 1.031 527 V HN 0.597 nan 8.190 nan 0.000 0.479 528 L N 3.972 125.133 121.223 -0.103 0.000 2.072 528 L HA 0.124 4.455 4.340 -0.015 0.000 0.205 528 L C 0.886 177.710 176.870 -0.078 0.000 1.079 528 L CA 1.331 56.127 54.840 -0.072 0.000 0.752 528 L CB 0.289 42.315 42.059 -0.056 0.000 0.906 528 L HN 0.771 nan 8.230 nan 0.000 0.436 529 N N -0.910 117.722 118.700 -0.113 0.000 2.446 529 N HA 0.337 5.068 4.740 -0.015 0.000 0.272 529 N C -2.162 173.268 175.510 -0.134 0.000 1.127 529 N CA -0.487 52.504 53.050 -0.098 0.000 0.896 529 N CB 1.601 40.051 38.487 -0.062 0.000 1.658 529 N HN -0.137 nan 8.380 nan 0.000 0.483 530 L N 2.928 124.079 121.223 -0.121 0.000 2.491 530 L HA 0.579 4.910 4.340 -0.015 0.000 0.267 530 L C -1.549 175.219 176.870 -0.169 0.000 0.971 530 L CA -0.360 54.402 54.840 -0.131 0.000 0.857 530 L CB 1.030 43.019 42.059 -0.116 0.000 1.226 530 L HN 0.637 nan 8.230 nan 0.000 0.408 531 N N 3.726 122.300 118.700 -0.210 0.000 2.399 531 N HA 0.768 5.500 4.740 -0.015 0.000 0.295 531 N C -0.784 174.435 175.510 -0.485 0.000 1.048 531 N CA -0.268 52.496 53.050 -0.476 0.000 0.886 531 N CB 2.427 40.498 38.487 -0.692 0.000 1.185 531 N HN 0.695 nan 8.380 nan 0.000 0.487 532 A N 2.696 125.169 122.820 -0.579 0.000 2.357 532 A HA 0.518 4.830 4.320 -0.015 0.000 0.295 532 A C -1.287 176.076 177.584 -0.368 0.000 1.121 532 A CA -0.754 51.104 52.037 -0.299 0.000 0.742 532 A CB 1.107 20.020 19.000 -0.145 0.000 1.181 532 A HN 0.570 nan 8.150 nan 0.000 0.454 533 W N 2.113 123.404 121.300 -0.014 0.000 2.478 533 W HA 0.411 5.062 4.660 -0.015 0.000 0.318 533 W C -0.021 176.475 176.519 -0.039 0.000 1.062 533 W CA -0.600 56.726 57.345 -0.031 0.000 1.210 533 W CB 2.168 31.597 29.460 -0.051 0.000 1.325 533 W HN 0.633 nan 8.180 nan 0.000 0.496 534 S N 2.555 118.352 115.700 0.161 0.000 2.562 534 S HA 0.207 4.669 4.470 -0.015 0.000 0.281 534 S C -0.131 174.503 174.600 0.057 0.000 1.333 534 S CA -0.246 58.007 58.200 0.089 0.000 1.052 534 S CB 0.634 63.869 63.200 0.058 0.000 0.884 534 S HN 0.331 nan 8.310 nan 0.000 0.506 535 M N 4.041 123.639 119.600 -0.003 0.000 2.167 535 M HA 0.362 4.833 4.480 -0.015 0.000 0.333 535 M C -0.668 175.584 176.300 -0.079 0.000 1.030 535 M CA -0.544 54.669 55.300 -0.145 0.000 0.963 535 M CB 0.932 33.319 32.600 -0.357 0.000 1.589 535 M HN 0.427 nan 8.290 nan 0.000 0.431 536 N N 1.637 120.276 118.700 -0.102 0.000 2.482 536 N HA 0.217 4.949 4.740 -0.015 0.000 0.260 536 N C -0.580 174.936 175.510 0.010 0.000 1.236 536 N CA -0.034 52.997 53.050 -0.031 0.000 0.938 536 N CB 0.696 39.158 38.487 -0.042 0.000 1.128 536 N HN 0.620 nan 8.380 nan 0.000 0.448 537 S N 0.265 116.013 115.700 0.080 0.000 2.585 537 S HA 0.418 4.880 4.470 -0.015 0.000 0.273 537 S C 0.432 175.089 174.600 0.097 0.000 1.339 537 S CA -0.723 57.561 58.200 0.140 0.000 1.028 537 S CB 0.780 64.047 63.200 0.112 0.000 0.906 537 S HN 0.662 nan 8.310 nan 0.000 0.528 538 A N 1.899 124.804 122.820 0.143 0.000 2.248 538 A HA 0.712 5.023 4.320 -0.015 0.000 0.316 538 A C 0.070 177.695 177.584 0.069 0.000 1.101 538 A CA -0.427 51.674 52.037 0.107 0.000 0.875 538 A CB 0.163 19.273 19.000 0.182 0.000 1.207 538 A HN 0.870 nan 8.150 nan 0.000 0.504 539 Q N 0.000 119.832 119.800 0.053 0.000 2.315 539 Q HA 0.000 4.331 4.340 -0.015 0.000 0.214 539 Q CA 0.000 55.821 55.803 0.029 0.000 1.022 539 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 539 Q HN 0.000 nan 8.270 nan 0.000 0.481